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Repository: MasterAI-EAM/Darwin
Branch: main
Commit: 543c75398db1
Files: 86
Total size: 106.2 MB
Directory structure:
gitextract_8y65jmp9/
├── .gitignore
├── 2325_nouns.json
├── LICENSE
├── README.md
├── SII_MDP/
│ ├── README.md
│ ├── data/
│ │ ├── README
│ │ ├── original_text.json
│ │ ├── regression360.json
│ │ ├── regression40.json
│ │ ├── sii360.json
│ │ └── sii40.json
│ ├── regression_evaluate.py
│ ├── regression_test.py
│ ├── sii_evaluate.ipynb
│ └── sii_test.py
├── dataset/
│ ├── Crystalline organic-inorganic compounds/
│ │ ├── DukeDB.csv
│ │ ├── DukeDB.docx
│ │ └── dataset_info_json_intent.json
│ ├── ESOL/
│ │ ├── ESOL.csv
│ │ ├── ESOL.docx
│ │ ├── ESOL.json
│ │ └── convert.ipynb
│ ├── Emerging PV database/
│ │ ├── EPVDB.csv
│ │ ├── EPVDB.docx
│ │ └── new_merged_ver123.json
│ ├── Experimental thermoelectric properties 2013/
│ │ ├── MRL.csv
│ │ ├── MRL.docx
│ │ └── MRL_all_raw_data.json
│ ├── Magnetic Materials Database/
│ │ ├── MMD.csv
│ │ ├── MMD.docx
│ │ └── all_info.json
│ ├── MoosaviCp/
│ │ ├── MoosaviCp.csv
│ │ ├── MoosaviCp.docx
│ │ ├── MoosaviCp.json
│ │ └── convert.ipynb
│ ├── MoosaviDiversity/
│ │ ├── MoosaviDiversity.csv
│ │ ├── MoosaviDiversity.docx
│ │ ├── MoosaviDiversity.json
│ │ └── convert.ipynb
│ ├── NagasawaOPV/
│ │ ├── NagasawaOPV.csv
│ │ ├── NagasawaOPV.docx
│ │ ├── NagasawaOPV.json
│ │ ├── NagasawaOPV.xlsx
│ │ └── convert.ipynb
│ ├── Pei/
│ │ ├── Pei.csv
│ │ ├── Pei.docx
│ │ ├── convert.ipynb
│ │ └── pei.json
│ ├── Polar Metals Materials Database/
│ │ ├── MTD.csv
│ │ ├── MTD.docx
│ │ └── mtd_data.json
│ ├── chembl/
│ │ ├── chembl.csv
│ │ ├── chembl.docx
│ │ ├── chembl.json
│ │ └── convert.ipynb
│ ├── matbench_expt_gap/
│ │ ├── convert.ipynb
│ │ ├── matbench_expt_gap.csv
│ │ ├── matbench_expt_gap.docx
│ │ └── matbench_expt_gap.json
│ ├── matbench_glass/
│ │ ├── convert.ipynb
│ │ ├── matbench_glass.csv
│ │ ├── matbench_glass.docx
│ │ └── matbench_glass.json
│ ├── matbench_is_metal/
│ │ ├── convert.ipynb
│ │ ├── matbench_is_metal.csv
│ │ ├── matbench_is_metal.docx
│ │ └── matbench_is_metal.json
│ ├── matbench_steels/
│ │ ├── convert.ipynb
│ │ ├── matbench_steels.csv
│ │ ├── matbench_steels.docx
│ │ └── matbench_steels.json
│ ├── opv/
│ │ ├── opv_inverse_design_test.json
│ │ ├── opv_inverse_design_train.json
│ │ ├── opv_regression_test.json
│ │ └── opv_regression_train.json
│ └── waterStability/
│ ├── convert.ipynb
│ ├── waterStability.csv
│ ├── waterStability.docx
│ └── waterStability.json
├── evaluate_matbench.py
├── example.ipynb
├── inference.ipynb
├── inference.py
├── requirements.txt
├── train.py
└── utils.py
================================================
FILE CONTENTS
================================================
================================================
FILE: .gitignore
================================================
.idea
================================================
FILE: 2325_nouns.json
================================================
[
"aardvark",
"abyssinian",
"accelerator",
"accordion",
"account",
"accountant",
"acknowledgment",
"acoustic",
"acrylic",
"act",
"action",
"active",
"activity",
"actor",
"actress",
"adapter",
"addition",
"address",
"adjustment",
"adult",
"advantage",
"advertisement",
"advice",
"afghanistan",
"africa",
"aftermath",
"afternoon",
"aftershave",
"afterthought",
"age",
"agenda",
"agreement",
"air",
"airbus",
"airmail",
"airplane",
"airport",
"airship",
"alarm",
"albatross",
"alcohol",
"algebra",
"algeria",
"alibi",
"alley",
"alligator",
"alloy",
"almanac",
"alphabet",
"alto",
"aluminum",
"ambulance",
"america",
"amount",
"amusement",
"anatomy",
"anethesiologist",
"anger",
"angle",
"angora",
"animal",
"anime",
"ankle",
"answer",
"ant",
"antarctica",
"anteater",
"antelope",
"anthony",
"anthropology",
"apartment",
"apology",
"apparatus",
"apparel",
"appeal",
"appendix",
"apple",
"appliance",
"approval",
"april",
"aquarius",
"arch",
"archaeology",
"archeology",
"archer",
"architecture",
"area",
"argentina",
"argument",
"aries",
"arithmetic",
"arm",
"armadillo",
"armchair",
"armenian",
"army",
"arrow",
"art",
"ash",
"ashtray",
"asia",
"asparagus",
"asphalt",
"asterisk",
"astronomy",
"athlete",
"atm",
"atom",
"attack",
"attempt",
"attention",
"attic",
"attraction",
"august",
"aunt",
"australia",
"australian",
"author",
"authorisation",
"authority",
"authorization",
"avenue",
"babies",
"baboon",
"baby",
"back",
"backbone",
"bacon",
"badge",
"badger",
"bag",
"bagel",
"bagpipe",
"bail",
"bait",
"baker",
"bakery",
"balance",
"balinese",
"ball",
"balloon",
"bamboo",
"banana",
"band",
"bandana",
"bangladesh",
"bangle",
"banjo",
"bank",
"bankbook",
"banker",
"bar",
"barbara",
"barber",
"barge",
"baritone",
"barometer",
"base",
"baseball",
"basement",
"basin",
"basket",
"basketball",
"bass",
"bassoon",
"bat",
"bath",
"bathroom",
"bathtub",
"battery",
"battle",
"bay",
"beach",
"bead",
"beam",
"bean",
"bear",
"beard",
"beast",
"beat",
"beautician",
"beauty",
"beaver",
"bed",
"bedroom",
"bee",
"beech",
"beef",
"beer",
"beet",
"beetle",
"beggar",
"beginner",
"begonia",
"behavior",
"belgian",
"belief",
"believe",
"bell",
"belt",
"bench",
"bengal",
"beret",
"berry",
"bestseller",
"betty",
"bibliography",
"bicycle",
"bike",
"bill",
"billboard",
"biology",
"biplane",
"birch",
"bird",
"birth",
"birthday",
"bit",
"bite",
"black",
"bladder",
"blade",
"blanket",
"blinker",
"blizzard",
"block",
"blood",
"blouse",
"blow",
"blowgun",
"blue",
"board",
"boat",
"bobcat",
"body",
"bolt",
"bomb",
"bomber",
"bone",
"bongo",
"bonsai",
"book",
"bookcase",
"booklet",
"boot",
"border",
"botany",
"bottle",
"bottom",
"boundary",
"bow",
"bowl",
"bowling",
"box",
"boy",
"bra",
"brace",
"bracket",
"brain",
"brake",
"branch",
"brand",
"brandy",
"brass",
"brazil",
"bread",
"break",
"breakfast",
"breath",
"brian",
"brick",
"bridge",
"british",
"broccoli",
"brochure",
"broker",
"bronze",
"brother",
"brother-in-law",
"brow",
"brown",
"brush",
"bubble",
"bucket",
"budget",
"buffer",
"buffet",
"bugle",
"building",
"bulb",
"bull",
"bulldozer",
"bumper",
"bun",
"burglar",
"burma",
"burn",
"burst",
"bus",
"bush",
"business",
"butane",
"butcher",
"butter",
"button",
"buzzard",
"cabbage",
"cabinet",
"cable",
"cactus",
"cafe",
"cake",
"calculator",
"calculus",
"calendar",
"calf",
"call",
"camel",
"camera",
"camp",
"can",
"canada",
"canadian",
"cancer",
"candle",
"cannon",
"canoe",
"canvas",
"cap",
"capital",
"cappelletti",
"capricorn",
"captain",
"caption",
"car",
"caravan",
"card",
"cardboard",
"cardigan",
"care",
"carnation",
"carol",
"carp",
"carpenter",
"carriage",
"carrot",
"cart",
"cartoon",
"case",
"cast",
"castanet",
"cat",
"catamaran",
"caterpillar",
"cathedral",
"catsup",
"cattle",
"cauliflower",
"cause",
"caution",
"cave",
"c-clamp",
"cd",
"ceiling",
"celery",
"celeste",
"cell",
"cellar",
"cello",
"celsius",
"cement",
"cemetery",
"cent",
"centimeter",
"century",
"ceramic",
"cereal",
"certification",
"chain",
"chair",
"chalk",
"chance",
"change",
"channel",
"character",
"chard",
"charles",
"chauffeur",
"check",
"cheek",
"cheese",
"cheetah",
"chef",
"chemistry",
"cheque",
"cherries",
"cherry",
"chess",
"chest",
"chick",
"chicken",
"chicory",
"chief",
"child",
"children",
"chill",
"chime",
"chimpanzee",
"chin",
"china",
"chinese",
"chive",
"chocolate",
"chord",
"christmas",
"christopher",
"chronometer",
"church",
"cicada",
"cinema",
"circle",
"circulation",
"cirrus",
"citizenship",
"city",
"clam",
"clarinet",
"class",
"claus",
"clave",
"clef",
"clerk",
"click",
"client",
"climb",
"clipper",
"cloakroom",
"clock",
"close",
"closet",
"cloth",
"cloud",
"cloudy",
"clover",
"club",
"clutch",
"coach",
"coal",
"coast",
"coat",
"cobweb",
"cockroach",
"cocktail",
"cocoa",
"cod",
"coffee",
"coil",
"coin",
"coke",
"cold",
"collar",
"college",
"collision",
"colombia",
"colon",
"colony",
"color",
"colt",
"column",
"columnist",
"comb",
"comfort",
"comic",
"comma",
"command",
"commission",
"committee",
"community",
"company",
"comparison",
"competition",
"competitor",
"composer",
"composition",
"computer",
"condition",
"condor",
"cone",
"confirmation",
"conga",
"congo",
"conifer",
"connection",
"consonant",
"continent",
"control",
"cook",
"cooking",
"copy",
"copyright",
"cord",
"cork",
"cormorant",
"corn",
"cornet",
"correspondent",
"cost",
"cotton",
"couch",
"cougar",
"cough",
"country",
"course",
"court",
"cousin",
"cover",
"cow",
"cowbell",
"crab",
"crack",
"cracker",
"craftsman",
"crate",
"crawdad",
"crayfish",
"crayon",
"cream",
"creator",
"creature",
"credit",
"creditor",
"creek",
"crib",
"cricket",
"crime",
"criminal",
"crocodile",
"crocus",
"croissant",
"crook",
"crop",
"cross",
"crow",
"crowd",
"crown",
"crush",
"cry",
"cub",
"cuban",
"cucumber",
"cultivator",
"cup",
"cupboard",
"cupcake",
"curler",
"currency",
"current",
"curtain",
"curve",
"cushion",
"custard",
"customer",
"cut",
"cuticle",
"cycle",
"cyclone",
"cylinder",
"cymbal",
"dad",
"daffodil",
"dahlia",
"daisy",
"damage",
"dance",
"dancer",
"danger",
"daniel",
"dash",
"dashboard",
"database",
"date",
"daughter",
"david",
"day",
"dead",
"deadline",
"deal",
"death",
"deborah",
"debt",
"debtor",
"decade",
"december",
"decimal",
"decision",
"decrease",
"dedication",
"deer",
"defense",
"deficit",
"degree",
"delete",
"delivery",
"den",
"denim",
"dentist",
"deodorant",
"department",
"deposit",
"description",
"desert",
"design",
"desire",
"desk",
"dessert",
"destruction",
"detail",
"detective",
"development",
"dew",
"diamond",
"diaphragm",
"dibble",
"dictionary",
"dietician",
"difference",
"digestion",
"digger",
"digital",
"dill",
"dime",
"dimple",
"dinghy",
"dinner",
"dinosaur",
"diploma",
"dipstick",
"direction",
"dirt",
"disadvantage",
"discovery",
"discussion",
"disease",
"disgust",
"dish",
"distance",
"distribution",
"distributor",
"diving",
"division",
"divorced",
"dock",
"doctor",
"dog",
"dogsled",
"doll",
"dollar",
"dolphin",
"domain",
"donald",
"donkey",
"donna",
"door",
"dorothy",
"double",
"doubt",
"downtown",
"dragon",
"dragonfly",
"drain",
"drake",
"drama",
"draw",
"drawbridge",
"drawer",
"dream",
"dredger",
"dress",
"dresser",
"dressing",
"drill",
"drink",
"drive",
"driver",
"driving",
"drizzle",
"drop",
"drug",
"drum",
"dry",
"dryer",
"duck",
"duckling",
"dugout",
"dungeon",
"dust",
"eagle",
"ear",
"earth",
"earthquake",
"ease",
"east",
"edge",
"edger",
"editor",
"editorial",
"education",
"edward",
"eel",
"effect",
"egg",
"eggnog",
"eggplant",
"egypt",
"eight",
"elbow",
"element",
"elephant",
"elizabeth",
"ellipse",
"emery",
"employee",
"employer",
"encyclopedia",
"end",
"enemy",
"energy",
"engine",
"engineer",
"engineering",
"english",
"enquiry",
"entrance",
"environment",
"epoch",
"epoxy",
"equinox",
"equipment",
"era",
"error",
"estimate",
"ethernet",
"ethiopia",
"euphonium",
"europe",
"evening",
"event",
"examination",
"example",
"exchange",
"exclamation",
"exhaust",
"ex-husband",
"existence",
"expansion",
"experience",
"expert",
"explanation",
"ex-wife",
"eye",
"eyebrow",
"eyelash",
"eyeliner",
"face",
"facilities",
"fact",
"factory",
"fahrenheit",
"fairies",
"fall",
"family",
"fan",
"fang",
"farm",
"farmer",
"fat",
"father",
"father-in-law",
"faucet",
"fear",
"feast",
"feather",
"feature",
"february",
"fedelini",
"feedback",
"feeling",
"feet",
"felony",
"female",
"fender",
"ferry",
"ferryboat",
"fertilizer",
"fiber",
"fiberglass",
"fibre",
"fiction",
"field",
"fifth",
"fight",
"fighter",
"file",
"find",
"fine",
"finger",
"fir",
"fire",
"fired",
"fireman",
"fireplace",
"firewall",
"fish",
"fisherman",
"flag",
"flame",
"flare",
"flat",
"flavor",
"flax",
"flesh",
"flight",
"flock",
"flood",
"floor",
"flower",
"flugelhorn",
"flute",
"fly",
"foam",
"fog",
"fold",
"font",
"food",
"foot",
"football",
"footnote",
"force",
"forecast",
"forehead",
"forest",
"forgery",
"fork",
"form",
"format",
"fortnight",
"foundation",
"fountain",
"fowl",
"fox",
"foxglove",
"fragrance",
"frame",
"france",
"freckle",
"freeze",
"freezer",
"freighter",
"french",
"freon",
"friction",
"friday",
"fridge",
"friend",
"frog",
"front",
"frost",
"frown",
"fruit",
"fuel",
"fur",
"furniture",
"galley",
"gallon",
"game",
"gander",
"garage",
"garden",
"garlic",
"gas",
"gasoline",
"gate",
"gateway",
"gauge",
"gazelle",
"gear",
"gearshift",
"geese",
"gemini",
"gender",
"geography",
"geology",
"geometry",
"george",
"geranium",
"german",
"germany",
"ghana",
"ghost",
"giant",
"giraffe",
"girdle",
"girl",
"gladiolus",
"glass",
"glider",
"gliding",
"glockenspiel",
"glove",
"glue",
"goal",
"goat",
"goldfish",
"golf",
"gondola",
"gong",
"good-bye",
"goose",
"gore-tex",
"gorilla",
"gosling",
"government",
"governor",
"grade",
"grain",
"gram",
"granddaughter",
"grandfather",
"grandmother",
"grandson",
"grape",
"graphic",
"grass",
"grasshopper",
"gray",
"grease",
"great-grandfather",
"great-grandmother",
"greece",
"greek",
"green",
"grenade",
"grey",
"grill",
"grip",
"ground",
"group",
"grouse",
"growth",
"guarantee",
"guatemalan",
"guide",
"guilty",
"guitar",
"gum",
"gun",
"gym",
"gymnast",
"hacksaw",
"hail",
"hair",
"haircut",
"half-brother",
"half-sister",
"halibut",
"hall",
"hallway",
"hamburger",
"hammer",
"hamster",
"hand",
"handball",
"handicap",
"handle",
"handsaw",
"harbor",
"hardboard",
"hardcover",
"hardhat",
"hardware",
"harmonica",
"harmony",
"harp",
"hat",
"hate",
"hawk",
"head",
"headlight",
"headline",
"health",
"hearing",
"heart",
"heat",
"heaven",
"hedge",
"height",
"helen",
"helicopter",
"hell",
"helmet",
"help",
"hemp",
"hen",
"heron",
"herring",
"hexagon",
"hill",
"himalayan",
"hip",
"hippopotamus",
"history",
"hobbies",
"hockey",
"hoe",
"hole",
"holiday",
"home",
"honey",
"hood",
"hook",
"hope",
"horn",
"horse",
"hose",
"hospital",
"hot",
"hour",
"hourglass",
"house",
"hovercraft",
"hub",
"hubcap",
"humidity",
"humor",
"hurricane",
"hyacinth",
"hydrant",
"hydrofoil",
"hyena",
"hygienic",
"ice",
"icebreaker",
"icicle",
"icon",
"idea",
"ikebana",
"illegal",
"imprisonment",
"improvement",
"impulse",
"inch",
"income",
"increase",
"index",
"india",
"indonesia",
"industry",
"ink",
"innocent",
"input",
"insect",
"instruction",
"instrument",
"insulation",
"insurance",
"interactive",
"interest",
"internet",
"interviewer",
"intestine",
"invention",
"inventory",
"invoice",
"iran",
"iraq",
"iris",
"island",
"israel",
"italian",
"italy",
"jacket",
"jaguar",
"jail",
"jam",
"james",
"january",
"japan",
"japanese",
"jar",
"jasmine",
"jason",
"jaw",
"jeans",
"jeep",
"jeff",
"jelly",
"jellyfish",
"jennifer",
"jet",
"jewel",
"jogging",
"john",
"join",
"joke",
"joseph",
"journey",
"judge",
"judo",
"juice",
"july",
"jumbo",
"jump",
"jumper",
"june",
"jury",
"justice",
"jute",
"kale",
"kamikaze",
"kangaroo",
"karate",
"karen",
"kayak",
"kendo",
"kenneth",
"kenya",
"ketchup",
"kettle",
"kettledrum",
"kevin",
"key",
"keyboard",
"keyboarding",
"kick",
"kidney",
"kilogram",
"kilometer",
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"yoke",
"yugoslavian",
"zebra",
"zephyr",
"zipper",
"zone",
"zoo",
"zoology"
]
================================================
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================================================
FILE: README.md
================================================
# Darwin: A Tailored GPT for the Scientific Domain 🇦🇺
**Organization: [University of New South Wales（UNSW) AI4Science](https://www.masterai.com.au) & [GreenDynamics AI](https://www.greendynamics.com.au)**
Darwin is an open-source project dedicated to pretrain and fine-tune the LLaMA model on scientific literature and datasets. Specifically designed for the scientific domain with an emphasis on materials science, chemistry, and physics, Darwin integrates structured and unstructured scientific knowledge to enhance the efficacy of language models in scientific research.
> **Usage and License Notices**: <a rel="license" href="http://creativecommons.org/licenses/by-nc-sa/4.0/"><img alt="Creative Commons License" style="border-width:0" src="https://i.creativecommons.org/l/by-nc-sa/4.0/88x31.png" /></a>
Darwin is licensed and intended for research use only. The dataset is licensed under CC BY NC 4.0, allowing non-commercial use. Models trained using this dataset should not be used outside of research purposes. The weight diff is also under CC BY NC 4.0 license
## Update
**[2024.11.20]**
**Key Achievements**
1. Proved that Darwin’s fine-tuning strategies (QA + multi-task) substantially improve performance on diverse ML tasks.
2. Established Darwin as a competitive model, bridging the gap between specialized ML methods and large-scale generalist models like GPT-4.
**Model Performance Insights**
1. Comparison of QA + Multi-task Strategies Across LLaMA Variants
- Conducted extensive comparisons of QA and multi-task fine-tuning strategies on LLaMA1, LLaMA2, LLaMA3, and LLaMA3.1 models.
- Finding: LLaMA1 with QA + multi-task fine-tuning achieves the best performance, outperforming all other variants.
2. Evaluation Against Other Models
- Demonstrated that Darwin consistently surpasses most ML methods, GPT-3.5 fine-tuned models, and even GPT-4 in few-shot learning tasks.
- Although some specialized models still maintain state-of-the-art results, Darwin achieves competitive performance across a broad range of tasks.
3. Comparison of Full Fine-tuning vs. LoRA
- Investigated the use of LoRA fine-tuning and observed significantly lower performance compared to full fine-tuning.
4. SFT on Non-pretrained Architectures
- Successfully applied supervised fine-tuning (SFT) on non-pretrained LLaMA architectures, proving that models can acquire domain-specific knowledge effectively through fine-tuning alone.
**Data Strategies and Insights**
1. Impact of QA Data on Model Performance
- Verified that both QA fine-tuning and multi-task learning improve model performance, not only for LLaMA but also for other architectures like Mistral.
- Mixing QA data with general data improves model performance without causing model annealing.
2. Synchronized Data and Format Matching
- Tested the use of synchronized (sync) data for target tasks.
- Findings:
- Sync data with similar format improves performance significantly.
- Sync data with differing formats degrades performance.
**DARWIN 1.5 Model Weights**
Download the checkpoints of the Darwin 1.5-7B Weights from [onedrive](https://aigreendynamics-my.sharepoint.com/:f:/g/personal/yuwei_greendynamics_com_au/Evuc5Tl_Jb9LrbZLh1ydcnMBt87Tt69BogUQ35PO362ZUg?e=K08PEy).
**Note**: For support tasks of two versions, please refer to Appendix G in [DARWIN 1.0 paper](https://arxiv.org/pdf/2308.13565) for DARWIN 1.0, and Appendix A in [DARWIN 1.5 paper](https://arxiv.org/pdf/2412.11970?) for DARWIN 1.5. DARWIN 1.5 has more support tasks than 1.0, and for both versions, you are also welcome to try other classification/regression tasks in zero-shot/few-shot ways. But only version 1.0 supports an inverse design task for organic solar cell.
**[2024.02.15]** SOTA in MatBench by Material Projects: DARWIN is the SOTA model in experimental bandgap prediction tasks and metallic classification tasks, better than Fine-tuned GPT3.5 and dedicated ML models. https://matbench.materialsproject.org/Leaderboards%20Per-Task/matbench_v0.1_matbench_expt_gap/
**☆ [2023.09.15]Google Colab Version available:** Try our DARWIN with Google Colab: **[inference.ipynb](https://github.com/MasterAI-EAM/Darwin/blob/main/inference.ipynb)**
## Model Overview
Darwin, based on the 7B LLaMA model, is trained on over 100,000 instruction-following data points generated by the Darwin Scientific Instruction Generator (SIG) from various scientific FAIR datasets and a literature corpus. By focusing on the factual correctness of the model's responses, Darwin represents a significant stride towards leveraging Large Language Models (LLMs) for scientific discovery. Preliminary human evaluations indicate that Darwin 7B outperforms GPT-4 in scientific Q&A and fine-tuned GPT-3 in solving chemistry problems (like gptChem).
We are actively developing Darwin for more advanced scientific domain experiments, and we're also integrating Darwin with LangChain to solve more complex scientific tasks (like a private research assistant for personal computers).
Please note, Darwin is still under development, and many limitations need to be addressed. Most importantly, we have yet to fine-tune Darwin for maximum safety. We encourage users to report any concerning behavior to help improve the model's safety and ethical considerations.
https://github.com/MasterAI-EAM/Darwin/assets/40589347/d70ee4d6-8177-471c-9b59-2fa4b58c3752
[DEMO LINK](https://www.masterai.com.au/darwin)
## Model Comparison
## Getting Started
### Installation
First install the requirements:
```bash
pip install -r requirements.txt
```
### Preparing the Darwin Weights
Download the checkpoints of the Darwin-7B Weights from [onedrive](https://aigreendynamics-my.sharepoint.com/:f:/g/personal/yuwei_greendynamics_com_au/Euu1OzZTOS5OsQvVTRNV_gcBa67ehvk6uN6hJIHnBLOkDg?e=x5wxfk). Once you've downloaded the model, you can try our demo:
```bash
python inference.py <your path to darwin-7b>
```
Please note, the inference requires at least 10GB of GPU memory for Darwin 7B.
## Fine-tuning
To further fine-tune our Darwin-7b with different datasets, below is a command that works on a machine with 4 A100 80G GPUs.
```bash
torchrun --nproc_per_node=8 --master_port=1212 train.py \
--model_name_or_path <your path to darwin-7b> \
--data_path <your path to dataset> \
--bf16 True \
--output_dir <your output dir> \
--num_train_epochs 3 \
--per_device_train_batch_size 1 \
--per_device_eval_batch_size 1 \
--gradient_accumulation_steps 1 \
--evaluation_strategy "no" \
--save_strategy "steps" \
--save_steps 500 \
--save_total_limit 1 \
--learning_rate 2e-5 \
--weight_decay 0. \
--warmup_ratio 0.03 \
--lr_scheduler_type "cosine" \
--logging_steps 1 \
--fsdp "full_shard auto_wrap" \
--fsdp_transformer_layer_cls_to_wrap 'LlamaDecoderLayer' \
--tf32 False
```
## Datasets Information
Our data comes from two primary sources:
A raw literature corpus containing 6.0M papers on materials science, chemistry, and physics was published after 2000. The publishers include ACS, RSC, Springer Nature, Wiley, and Elsevier. We thank them for their support.
FAIR Datasets - We've collected data from 16 FAIR Datasets.
### Data Generation
We developed Darwin-SIG to generate scientific instructions. It can memorize long texts from full literature texts (average ~5000 words) and generate question-and-answer (Q&A) data based on scientific literature keywords (from **[web of science API](https://github.com/Clarivate-SAR/wos-excel-converter))**
> Note: You could also use GPT3.5 or GPT-4 for generation, but these options might be costly.
Please be aware that we can't share the training dataset due to agreements with the publishers.
## **Authors**
This project is a collaborative effort by the following:
UNSW & GreenDynamics: [Tong Xie](https://github.com/0xTong), Shaozhou Wang
UNSW: [Imran Razzak](https://imranrazzak.github.io/index.html), Cody Huang
USYD & DARE Centre: [Clara Grazian](https://github.com/cgrazian)
GreenDynamics: [Yuwei Wan](https://yuweiwan.github.io/),Yixuan Liu
[Bram Hoex](https://unswhoexgroup.com/) and [Wenjie Zhang](https://www.cse.unsw.edu.au/~zhangw/) from UNSW Engineering advised all.
## **Citation**
If you use the data or code from this repository in your work, please cite it accordingly.
DAWRIN Foundational Large Language Model & Semi-Self Instruct Fine Tuning (DARWIN 1.5)
```
@misc{xie2025darwin15largelanguage,
title={DARWIN 1.5: Large Language Models as Materials Science Adapted Learners},
author={Tong Xie and Yuwei Wan and Yixuan Liu and Yuchen Zeng and Shaozhou Wang and Wenjie Zhang and Clara Grazian and Chunyu Kit and Wanli Ouyang and Dongzhan Zhou and Bram Hoex},
year={2025},
eprint={2412.11970},
archivePrefix={arXiv},
primaryClass={cs.CL},
url={https://arxiv.org/abs/2412.11970},
}
```
DAWRIN Foundational Large Language Model & Semi-Self Instruct Fine Tuning (DARWIN 1.0)
```
@misc{xie2023darwin,
title={DARWIN Series: Domain Specific Large Language Models for Natural Science},
author={Tong Xie and Yuwei Wan and Wei Huang and Zhenyu Yin and Yixuan Liu and Shaozhou Wang and Qingyuan Linghu and Chunyu Kit and Clara Grazian and Wenjie Zhang and Imran Razzak and Bram Hoex},
year={2023},
eprint={2308.13565},
archivePrefix={arXiv},
primaryClass={cs.CL}
}
```
Fine-tuned GPT-3 & LLaMA for Material Discovery (Single Task Training)
```
@article{xie2024creation,
title={Creation of a structured solar cell material dataset and performance prediction using large language models},
author={Xie, Tong and Wan, Yuwei and Zhou, Yufei and Huang, Wei and Liu, Yixuan and Linghu, Qingyuan and Wang, Shaozhou and Kit, Chunyu and Grazian, Clara and Zhang, Wenjie and others},
journal={Patterns},
volume={5},
number={5},
year={2024},
publisher={Elsevier}
}
```
## **Acknowledgements**
This project has referred to the following open-source projects:
- Meta LLaMA: **[LLaMA](https://github.com/facebookresearch/llama)**
- Stanford Alpaca: **[Alpaca](https://github.com/tatsu-lab/stanford_alpaca)**
- gptchem: **[gptchem](https://github.com/kjappelbaum/gptchem)**
Special thanks to NCI Australia for their HPC support.
**We continuously expand Darwin's development Team. Join us on this exciting journey of advancing scientific research with AI!**
For PhD or PostDoc positions, please get in touch with tong.xie@unsw.edu.au or b.hoex@unsw.edu.au for details.
For other positions, please visit www.greendynamics.com.au
================================================
FILE: SII_MDP/README.md
================================================
This is the directory for paper "LARGE LANGUAGE MODELS AS MASTER KEY: UNLOCKING THE SECRETS OF MATERIALS SCIENCE", which presents a new natural language processing (NLP) task called structured information inference (SII) to address the complexities of information extraction at the device level in material science. This project is part of the whole DARWIN plan. The original data of this project is from https://www.nature.com/articles/s41560-021-00941-3.
The instructions of code:
- data
- regression360.json: train dataset of material & device prediction (MDP) regression task
- sii360.json: train dataset of SII task
- regression40.json: test dataset of material & device prediction (MDP) regression task
- sii40.json: test dataset of SII task
- original_text.json: original text of 40 papers in SII test dataset
- [train](https://github.com/MasterAI-EAM/Darwin/blob/main/train.py): code for training LLaMA-7B (outside in main directory)
- sii_test.py: code for running test of SII task
- regression_test.py: code for runing test of MDP regression task.
- sii_evaluate.ipynb: code for evaluating SII results.
- regression_evaluate.py: code for evaluating MDP regression results.
## Data Format
sii360.json/regression360.json/sii40.json/regression40.json is JSON file containing a list of dictionaries, and each dictionary contains the following fields:
- `instruction`: `str`, describes the task the model should perform. For SII, we use "Summarize stack and method information from given paragraph about solar cell". For MDP, we use "What's the PCE of the perovskite solar cell with the parameters below".
- `input`: `str`, input for the task. For SII, input is original text of paper. For MDP, input is schema with corresponding values.
- `output`: `str`, the answer to the instruction. For SII, answer is schema with corresponding values. For MDP, answer is PCE value (and Voc, Jsc, FF)
## Getting Started
First install the requirements in the main directory:
```bash
pip install -r requirements.txt
```
Then download the checkpoints of the open-source LLaMA-7B weights from huggingface.
## Fine-tuning
To fine-tune LLaMA-7b with SII/MDP datasets, below is a command that works on a machine with 4 A100 80G GPUs in FSDP `full_shard` mode.
Replace `<your_random_port>` with a port of your own, `<your_path_to_hf_converted_llama_ckpt_and_tokenizer>` with the
path to your converted checkpoint and tokenizer, and `<your_output_dir>` with where you want to store your outputs.
```bash
torchrun --nproc_per_node=8 --master_port=<your_random_port> train.py \
--model_name_or_path <your path to LLaMA-7b> \
--data_path <your path to dataset> \
--bf16 True \
--output_dir <your output dir> \
--num_train_epochs 3 \
--per_device_train_batch_size 1 \
--per_device_eval_batch_size 1 \
--gradient_accumulation_steps 1 \
--evaluation_strategy "no" \
--save_strategy "steps" \
--save_steps 500 \
--save_total_limit 1 \
--learning_rate 2e-5 \
--weight_decay 0. \
--warmup_ratio 0.03 \
--lr_scheduler_type "cosine" \
--logging_steps 1 \
--fsdp "full_shard auto_wrap" \
--fsdp_transformer_layer_cls_to_wrap 'LlamaDecoderLayer' \
--tf32 False
```
To run on more gpus, you may prefer to turn down `gradient_accumulation_steps` to keep a global batch size of 128. Global batch size has not been tested for optimality.
## **Authors**
This project is a collaborative effort by the following:
UNSW: Tong Xie, Shaozhou Wang, Qingyuan Linghu, Wei Huang, Wenjie Zhang, Bram Hoex
CityU HK: Yuwei Wan, Yufei Zhou, Chunyu Kit
University of Sydney: Clara Grazian
GreenDynamics: Yixuan Liu
All advised by Bram Hoex from UNSW Engineering
## **Citation**
If you use the data or code from this repository in your work, please cite it accordingly.
## **Acknowledgements**
This project has referred to the following open-source projects:
- Meta LLaMA: **[LLaMA](https://github.com/facebookresearch/llama)**
- Stanford Alpaca: **[Alpaca](https://github.com/tatsu-lab/stanford_alpaca)**
================================================
FILE: SII_MDP/data/README
================================================
================================================
FILE: SII_MDP/data/original_text.json
================================================
[
"The information of all materials and the preparation of precursor solutions are provided in Supplementary material, also can be found in our previous report . ITO-coated glass with a sheet resistance of 10\u202f\u03a9 sq-1 was ultrasonically cleaned by detergent, deionized water in sequence. PEDOT:PSS was spin-coated onto the ITO substrates at 3000\u202frpm followed by baking at 120\u202f\u00b0C for 20\u202fmin in the air. The same process parameters of spin-coating are suitable for DMSO-doped PEDOT:PSS. The mixed lead precursor solution was preheated at 90\u202f\u00b0C on a hot plate and spin-coated at 6000\u202frpm onto the ITO\\/PEDOT:PSS substrates. The ITO\\/PEDOT:PSS substrates were preheated and kept at 40\u202f\u00b0C during the whole spin-coating process, which was realized by using the spin-coater with the function of substrate-preheating. And then the MAI precursor solution with different 1,6-DD content (0\u202fwt%, 0.025\u202fwt%, 0.05\u202fwt%, 0.075\u202fwt%, and 0.1\u202fwt%) was dropping-coated, waiting for 30\u202fs after the liquid spreading evenly, and spin-coated at 6000\u202frpm followed annealing at 90\u202f\u00b0C for 40\u202fmin. Then PCBM:BCP blend solution was spin-coated on the perovskite film at 1000\u202frpm. Finally, Ag metal layer was deposited by thermal evaporation through a shadow mask which determined the cell area of 0.1\u202fcm2. Except for the perovskite preparation process was performed in an argon-filled glove box, almost all solution processes were performed in the air.\n\nX-ray diffraction (XRD, Rigaku D\\/MAX 2500) with Cu K\u03b1 radiation was carried out to record the crystal structure of the perovskite film. Ultraviolet-visible spectroscopy (UV\u2013vis) of perovskite film was observed with a Jasco-4000 spectrophotometer. The film surface morphology of the final perovskite films were investigated by field-emission scanning electron microscope (SEM, Hitachi SU-8010), atomic force microscopy and conducting atomic force microscopy (AFM and C-AFM, Bruker INNOVA SPM). The film thickness was recorded by KLA-Tencor AlphaStep D-100 Stylus Profiler. Steady-state photoluminescence spectra (PL) and time-resolved photoluminescence of spectra (TRPL) the film were recorded with a Jobin Yvon FluoroLog-3 fluorescence spectrometer to explore the defect passivation and nonradiative recombination. Electrochemical Impedance Spectroscopy (EIS) measurements (Zahner-Zennium equipment) were performed in a frequency range from 1\u202fHz to 500\u202fMHz to investigate the interfacial contact and charge transport. X-ray photoelectron spectroscopy (XPS) characterization were conducted by Thermo Scientific ESCALAB250Xi. Contact angle and surface energy measurements were recorded with Drop Shape Analyzer (Kr\u00fcss DSA25S). The current density-voltage (J-V) characteristics of the devices were measured in an argon-filled glove box, with a programmed Keithley 2400 sourcemeter under illumination of a Newport Oriel 150\u202fW solar simulator (AM 1.5G, 100\u202fmW\u202fcm-2). The light intensity of the solar simulator was calibrated with a solar reference cell (SRC-1000-TC-QZ, VLSI standards, Inc.). All devices were kept in the air without encapsulation.\n\n",
"Unless otherwise stated, all chemicals were purchased from Sigma Aldrich and used as received. PCBM (phenyl-C61-butyric acid methyl ester, >99%) and PEDOT:PSS aqueous solution were purchased from Lumtec. PbI2 (99.9985%) was obtained from Alfa Aesar. Formamidinium iodide (FAI, CH(NH2)2I) and methylammonium bromide (MABr, CH3NH3Br) were acquired from Dyesol.\n\nPCBM was dissolved in chlorobenzene to the concentration of 20 mg mL\u22121 and was stirred for 60 min. Triton X-100 was added to the PCBM solution with different weight percentages with respect to PCBM (1, 3, and 5 wt%) and stirred for 60 min. The homogeneously mixed surfactant-modified PCBM (s-PCBM) solution was filtered using a polytetrafluoroethylene (PTFE) filter (pore size: 0.45 \u03bcm) and used as an electron transport material for perovskite solar cells.\n\nThe PSCs were fabricated on patterned, fluorine-doped tin oxide (FTO)-coated glass with a sheet resistance of 15 \u03a9 sq\u22121 (Pilkington). FTO substrates were cleaned sequentially in deionized (DI) water, acetone, and 2-propanol for 60 min using an ultra-sonication bath. A NiOX hole transport layer (HTL) was deposited by spin-coating a NiOX nanocrystal (NC) dispersion solution at 3000 rpm. NiOX NCs were synthesized according to the procedures reported elsewhere. Briefly, 0.05 mol of nickel nitrate hexahydrate (Ni(NO3)2\u00b76H2O) was dispersed in 20 mL of DI water. Then 6 mL of NaOH solution (10 mol L\u22121) was slowly dropped into the solution to obtain a large amount of precipitation and stirred for 30 min. The precipitate was washed with deionized water three times, and dried at 80 \u00b0C. The obtained cyan powder was then calcined at 300 \u00b0C for 2 h (ramping rate: 5 \u00b0C min\u22121) to produce a black NiOX powder. The obtained NiOX NCs were dispersed in DI water to 15 mg ml\u22121 concentration. A perovskite precursor solution was prepared by dissolving 172 mg of FAI, 22 mg of MABr, 507 mg of PbI2, and 73 mg of PbBr2 in 1 mL of DMF\\/DMSO (v\\/v = 4\\/1) mixed solvent, and stirred at 60 \u00b0C. The perovskite precursor solution was spun-cast at 1000 rpm for 10 s and 5000 rpm for 25 s on the pre-heated substrate at 40 \u00b0C, under a N2 atmosphere. During the second spin-coating step, 0.3 mL of chlorobenzene was dripped onto the center of the substrate to promote perovskite film crystallization. After the whole spin-coating process, the substrate was annealed at 100 \u00b0C for 20 min to form FA0.83MA0.17Pb(I0.83Br0.17)3 films. The electron transport layer was spin-coated from a PCBM solution (20 mg mL\u22121 in chlorobenzene) or as-prepared s-PCBM solution at 3000 rpm for 30 s. Finally, a 60 nm-thick Au electrode was deposited by thermal evaporation. The active area of the fabricated device was 0.09 cm2.\nFor PEDOT:PSS-based PSCs, a HTL was formed by spin-coating a PEDOT:PSS aqueous solution at 5000 rpm on a FTO substrate, and annealed at 125 \u00b0C for 20 min. Further fabrication procedures were the same as those for the NiOX-based PSCs.\n\nAtomic force microscopy (AFM) images were acquired using an Park NX10 (Park Systems) and analyzed with XEI AFM data analysis software. Transmission electron microscopy (TEM) images were obtained using a JEM 2100 (JEOL). Field-emission scanning electron microscopy (FE-SEM) images were obtained using a JSM-6701F (JEOL). Photoluminescence spectra of the perovskite samples were recorded using an LS 45 fluorescence spectrometer (PerkinElmer, USA). Electrochemical impedance spectra (EIS) of the devices were measured by Zive Labs (Wonatech). The J\u2013V characteristics of the devices were measured using an I\u2013V tracer (MP-160, Eko Instruments) under standard AM 1.5G (100 mW cm\u22122) illumination from a 500 W xenon lamp, calibrated with a KG5-filtered Si reference cell (K801, McScience Inc.). The external quantum efficiency (EQE) was acquired from 350 nm to 850 nm using a K3100 IPCE Measurement System (McScience Inc; chopping frequency of 4 Hz, without bias light and 10 nm step wavelength).\n\n",
"Methylammonium iodide (CH3NH3I) was synthesized and purified based on the method proposed by J. H. Im. All chemicals were used as received. Methylammonium iodide (CH3NH3I) was synthesized by mixing methylamine (CH3NH2) (27.8 mL, 0.273 mol, 40 wt% in methanol, Alfa Aesar) and hydroiodic acid (HI) (30 mL, 0.227 mol, 57 wt% in water, Alfa Aesar) in a 250 mL round-bottom flask, and stirring the mixture in an ice-water bath for 2 h. The yellowish raw product obtained by evaporating the solvent was recrystallized three times from a mixture of diethyl ether and ethanol. After filtration, the solid was collected in a dark container and dried at 60 \u00b0C in a vacuum oven overnight. Anhydrous EuI2 was synthesized and purified based on the method proposed by Chengpeng D. Anhydrous EuI2 was prepared by dissolving europium oxide (Eu2O3) and ammonium iodide (NH4I) into HI to form a transparent solution. We obtained a dense solid after we evaporated the solution. Then the solid was placed into a quartz tube for vacuum dehydration in a tube heating furnace, until it was completely dehydrated. After that, the dehydrated solid was sintered until the solid turned to transparent melt. Eventually, anhydrous EuI2 in bulk polycrystalline was obtained.\n\nDevices were fabricated on fluorine-doped tin oxide (FTO) coated glass (Yingkou OPV Tech New Energy CO., LTD., OPV-FTO22-7). Initially, FTO was etched with 2 mol L\u22121 HCl solution and zinc metal powder. Substrates were then cleaned sequentially by soap solution (2 vol% Hellmanex\u2122 detergent), deionized water, acetone, ethanol, isopropanol (IPA) and UV exposure. Nickel(II) acetylacetonate was dissolved in ethanol (0.1 mol L\u22121) with adding 5.3 \u03bcL ethanolamine (38 wt%) into the solution. The solution was then stirred in a sealed glass vial in air overnight. Then the NiO solution was spin-coated onto the UV\u2013ozone treated FTO substrate at 3000 rpm for 60 s and then annealed at 400 \u00b0C for 60 min in ambient.\nThe perovskite thin film was deposited by using a process similar to that described in a previous work. The MAPbI3:x% EuI2 (x = 0, 0.02, 0.04, 0.06, 0.08, 0.1) precursor solution was prepared by dissolving CH3NH3I (1 mmol), PbI2 (1.05 mmol; Alfa Aesar, 99.9985%) and EuI2 (a corresponding mass fraction of PbI2) in g-butyrolactone (GBL)\\/dimethyl sulfoxide (DMSO) (7:3; 1 mL) with a total concentration of 1 M and stirring at 70 \u00b0C overnight. The perovskite thin films spread with 80 \u03bcL was spin coated onto the FTO\\/NiO substrate followed by a two-stage spin-coating process at 1000 rpm for 15 s and 4000 rpm for 45 s. Then chlorobenzene (600 \u03bcL; Alfa Aesar, 99%) was dripped as anti-solvent after 25 s the second stage to obtain a light-brown smooth film. Afterward, the perovskite film was annealed at 100 \u00b0C for 10 min to convert to a dark-brown film. Subsequently, PCBM (15 mg dissolved in 1 mL chlorobenzene) was deposited on the cooled perovskites substrates by spin coating at 1500 rpm for 45 s, followed by the spin coating of BCP saturated solution in isopropanol. Finally, silver electrode (70 nm thick) was thermally evaporated on top of the device under high vacuum (<1 \u00d7 10\u22124 Pa). The active area of the device was 0.090 cm2, defined by the aperture area of the metal shadow mask.\n\nX-ray diffraction (XRD) patterns were obtained with Smart LAB instruments CuK\u03b1 beam (\u03bb = 1.54 \u00c5). UV-vis absorption spectra measurement was carried out on a Hitachi U-3010 spectroscope, and was employed to assess the absorption properties of the doped perovskite sensitized NiO thin film. The morphology of the film was tested with scanning electron microscopy (SEM; JEOL JSM-7401F). The incident photon-to-electron conversion efficiency (IPCE) spectra were measured in air with equipment developed by the Institute of Physics, Chinese Academy of Sciences.\nThe energy dispersive X-ray spectroscope (EDS) combined with a field-emission scanning electron microscope (SEM-EDS, EDAX Octane Pro). X-ray energies corresponded to I, Pb and Eu were collected as the SEM scanned the electron beam over the surface and cross-sectional area in FTO substrate. The X-ray data was synchronized with the SEM image and an \u2018element image\u2019 was created showing the presence of the selected element throughout the selected area.\nThe current density\u2013voltage (J\u2013V) curves were measured with a 2400 Series SourceMeter (Keithley Instruments) under simulated AM 1.5 sunlight at an equivalent to 100 mW cm\u22122 irradiance generated by an thermo oriel 91192-1000 simulator, with the intensity being calibrated with an VLSI standards incorporated PN 91150V Si reference cell. The mismatch factor was calculated to be less than 1%. The solar cells were masked with a metal aperture to define the active area, typically 0.090 cm2. The backward bias for stability characterization of the solar cell was held to 0.75 V. The as-prepared solar cells were stored at 25 \u00b0C in light with a relative humidity (RH) of 30 \u00b1 5% for the characterization of ambience stability. The specific PCE as a function of time was obtained with conventional environment treatment for 13 days in order to clarify the PCE evolution of solar cells.\n\n",
"All chemicals were used as received without purification, including PbI2 (99.9985%, Alfa Aesar), CH3NH2 (40 wt% aqueous solution, J&K Scientific), HI (57% w\\/w aqueous solution, Alfa Aesar), C60 (99.5%, HanFeng Chemical), [6,6]-phenyl-C61-butyric acid methyl ester (PCBM, 99%, Solenne BV), 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (BCP, >99%, P-OLED), dimethylformamide (DMF, 99.9%, J&K Scientific), 1,2-dichlorobenzene (98%, Alfa Aesar) and poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS, P VP. Al 4083, Heraeus). The sheet resistance of ITO (170 nm in thickness) was 11 \u03a9 per square.\nMethylammonium iodide (MAI) was synthesized by reacting 16 mL of CH3NH2 solution and 10 mL of HI solution in a 3-necked 100 mL round-bottom flask filled with argon at 0 \u00b0C for 2 h with stirring. The solvent was removed using a rotary evaporator at 50 \u00b0C. The pale yellow precipitate was recrystallized with ethanol twice, filtered and washed with enough ethyl ether to remove the yellow by-product. The white product was dried at 60 \u00b0C in a vacuum oven for 24 h, weighed and stored in an argon-filled glove box before use.\n\nWe used Zn powder and concentrated HCl to pattern the ITO substrates. The part to be remained was covered with tapes during etching. The patterned ITO substrates were first ultrasonically cleaned in detergent, rubbed using cotton, and then rinsed with distilled water. After drying, the surface of ITO was treated under UV\\/O3 for 15 min.\nThe PEDOT:PSS aqueous solution was filtered with a 0.45 \u03bcm PVDF membrane before spin coating. PEDOT:PSS films with a thickness of 40 nm were spin-coated onto the ITO substrates at 3000 rpm for 60 s. The substrates were baked on a 120 \u00b0C hot plate in air for 20 min. PbI2 (0.368 g) was dissolved in 1 mL of DMF, into which about 18.9 \u03bcL of water was added. The mixture was stirred for 5 h on a 70 \u00b0C hot plate, and then filtered with a 0.22 \u03bcm nylon membrane before spin coating. PbI2 films with a thickness of 95 nm were spin-coated onto the PEDOT:PSS or ITO substrates, which were preheated to 50 \u00b0C, at 8000 rpm for 30 s. The substrates were then baked on a 70 \u00b0C hot plate in air for 10 min before being transferred onto the bottom plate maintained at 70 \u00b0C.\nFive milligrams of MAI powder was dissolved in 10 mL of ethanol. Then the solution was homogeneously sprayed onto the bottom surface of the top plate that was maintained at 80 \u00b0C. The distance between the plate and nozzle was about 10 cm and the pressure of compressed air used for spraying was about 1.5 atm. Then the top plate was placed on top of the bottom plate in the desiccator.\nThe PHP apparatus was then sealed and pumped down to a pressure of about 100 Pa. At the same time, the top and bottom plates were ramped up to nominal temperatures of 120 \u00b0C and 130 \u00b0C, respectively. The plates were maintained at the temperatures for desired times before refilling the apparatus with Ar.\nPCBM films with a thickness of 20 nm were spin-coated with a PCBM solution in dichlorobenzene (26 mg mL\u22121) onto the perovskite films at 2400 rpm for 30 s, and annealed at 110 \u00b0C for 10 min in air. Then the films were transported into a glove box filled with Ar, in which C60 (20 nm, 0.1 nm s\u22121), BCP (8 nm, 0.01 nm s\u22121) and Al (150 nm, 1 nm s\u22121) were deposited in sequence by thermal evaporation under a background pressure of about 1 \u00d7 10\u22125 Pa.\n\nMorphology and elemental analysis of films were investigated using a cold field emission scanning electron microscope (SEM, SU8010, Hitachi) equipped with an IXRF energy dispersive spectroscopy (EDS) system. Data were acquired with an accelerating voltage of 15 kV for the latter. X-ray emissions of Pb M\u03b11 and I L\u03b11 at 2.3455 keV and 3.9376 keV respectively are chosen for analysis. We chose Pb M\u03b11 emission instead of Pb L\u03b11 emission (at 10.5515 keV) because of the stronger peak intensity of the former. The measured atomic ratios of I\\/Pb were calibrated with that of PbI2, which is 2:1. UV-visible absorption of perovskite films in VSR was recorded with a UV-vis spectrometer (U-4100, Hitachi). X-ray diffraction (XRD) patterns of films were recorded using an X-ray diffractometer (Rigaku D\\/MAX 2500) with Cu K\u03b1 radiation at 5\u00b0 per min from 10\u00b0 to 60\u00b0. The local irradiance on the films under reaction was measured with a radiometer (FZ-A). The thicknesses of films and widths of channels were measured with a profiler (AlphaStep D-100).\nCurrent density\u2013voltage (J\u2013V) curves were measured with a programmed Keithley 2400 sourcemeter under illumination of a Newport Oriel 150 W solar simulator (AM 1.5 G, 100 mW cm\u22122). All tests were carried out in air without encapsulation. The light intensity of the solar simulator was calibrated with a solar reference cell (SRC-1000-TC-QZ, VLSI standards, Inc.). The scanning step and sweeping rate of bias were 10 mV and 0.2 V s\u22121, respectively.\n\nFor the electrical resistance measurements, a channel about 250 \u03bcm in width was first etched along the diagonal of an ITO substrate. We connected the edges of the ITO substrate with the external circuit using copper powder conductive paste. The PEDOT:PSS aqueous solution was diluted with water (10 V\\/V%) and then filtered with a 0.45 \u03bcm PVDF membrane. PEDOT:PSS films were spin-coated onto the ITO substrates at 3000 rpm for 30 s. Afterwards, similar fabrication procedures were used except that the resistance of the films during the reaction was monitored in situ with a UT61E multimeter, which was connected to a computer for data recording (Fig. 7b).\n\n",
"20 mL of hydroiodic acid (57 wt% in H2O) was added dropwise to 48 mL methanol (40 wt%) under ice bath stirring for 2 h. The reactant solution was distilled in a rotary evaporator at 55 \u00b0C to remove the solvents, and then the precipitate was washed by diethyl ether 3 times. Finally, a white-colored powder was collected and dried at 60 \u00b0C for 24 h under vacuum. The mixture of PbCl2:CH3NH3I with a 1:3 molar ratio was dissolved in DMF and then stirred at 60 \u00b0C overnight, giving the perovskite precursor solution.\n\nThe used device structure is shown in Fig. 1(a). ITO-coated glass substrates (15 \u03a9 sq\u22121) were ultrasonically-coated in acetone and ethanol at room temperature for 15 min, then UV-Ozone cleaner for 15 min. A film (45 nm thick) of PEDOT:PSS was spin-coated onto the ITO substrate at 4500 rpm and annealed at 140 \u00b0C for 10 min. Then, the prepared perovskite precursor solution was spin-coated at 4000 rpm. For the thermal annealing process, the perovskite films were conducted by a typical gradient increased temperature method (the films were slowly heated from 60 to 100 \u00b0C at a rate of 10 \u00b0C\\/10 min on a hot plate). For the EEF assisted annealing process, EEFs were exerted on the perovskite films using a conductive glass cover, where a spacing of about 60\u201380 \u03bcm was set [Fig. S1(a)\u2020]. To acquire the spacing, we put a plastic strip between two of the same conductive substrates to build a similar flat capacitor with air as the dielectric. Using C = \u03b5A\\/d, the spacing can be deduced by measuring the capacitance. The electric field intensity (E) can be obtained based on E = V\\/d, where V is the applied DC voltage (60 V or 150 V). During the cooling process from 100 \u00b0C to room temperature, the EEF was kept constant, and the photo taken during the EEF assisted annealing treatment is shown in Fig. S1(b).\u2020 A PCBM layer was deposited from a 20 mg mL\u22121 chlorobenzene solution at 2000 rpm. Then 0.5 mg mL\u22121 Bphen in absolute ethanol was coated onto a PCBM layer at 4000 rpm. Finally, 100 nm thick Ag (mask area of 0.0725 cm2) was deposited on top of the Bphen layer by thermal evaporation under 10\u22127 Torr.\n\nJ\u2013V characteristics of the PSCs were recorded under 1 sun illumination using a programmable Keithley 2400 source meter under AM 1.5G simulated solar light. Incident photon current efficiency (IPCE) was measured by a 1000 W halogen lamp and grating monochromator (Acton Spectra Pro 2300i). Electrical impedance spectroscopy (EIS) and Mott\u2013Schottky capacitance analysis were surveyed by Ivium (Netherlands). The absorption spectra were measured with a UV\\/vis spectrophotometer (PerkinElmer Lambda 750). The surface morphology and element distribution in energy dispersive X-ray (EDX) were characterized by scanning electron microscopy (SEM, Quanta 200 FEG, FEI Co.). X-ray diffraction (XRD) patterns were measured using PANalytica 80 equipment (Empyrean, Cu K\u03b1 radiation with a wavelength of 0.154 nm). 2D-GIXRD patterns were obtained by a MarCCD 225 detector mounted vertically at a distance of around 256.401 mm from the sample with an exposure time of 100 s at a grazing incidence angle of 0.2\u00b0. The coordinates of the GIXRD patterns were represented by diffraction vectors with q = 4\u03c0sin(\u03b8)\\/\u03bb, where \u03b8 is half of the diffraction angle and \u03bb is the wavelength of the incident X-ray. P\u2013E loops were tested by PMF0312-295 (Radiant Technologies, USA). The dielectric spectra were tested by a Precision Impedance Analyzer (Agilent 4294A).\nKelvin Probe Force Microscopy (KPFM) is tested by PMF0312-295 (Radiant Technologies, USA), which is based on Atomic Force Microscopy (AFM) (Fig. S7(g) in the ESI\u2020). Firstly, the surface topography is mapped in the tapping mode. Secondly, the contact potential difference (CPD) between the AFM tip and the sample is detected by retracing at a left height from the sample surface. During the second test procedure, a compensated DC voltage is applied to offset the potential difference between the tip and sample. Therefore, local potential distribution on the sample surface is observed, and the work function of the sample is obtained if the tip\u2019s work function is known. All measurements are taken in air conditions.\n\n",
"Methylamine solution (40 wt% in ethanol), hydriodic acid (57 wt% in H2O) and lead(II) iodide (PbI2, 99.999%) were purchased from Alfa or Sigma-Aldrich. Phenyl-C61-butyric acid methyl ester (PCBM) was obtained from Solarmer Materials Inc. Methylammonium iodide (MAI) was synthesized according to the literature by stoichiometrically reacting methylamine with hydriodic acid. The perovskite precursor was prepared by mixing MAI and PbI2 in a molar ratio of 1:1 in anhydrous N,N-dimethylformamide (DMF, 99.8%, Alfa), and the final concentration of the perovskite was controlled to approximately 40 wt%. The solution was stirred overnight at room temperature and filtered with 0.45 \u03bcm PVDF filters before spin-coating. The synthesis and characterization of PDINO were reported elsewhere.\nFirst, the patterned ITO substrates were sequentially ultrasonically cleaned with detergent, deionized water, acetone and isopropanol. On the cleaned ITO substrate, the PEDOT:PSS aqueous solution filtered through 0.45 \u03bcm PVDF filters was spin-coated at 4000 rpm for 30 s and then dried at room-temperature in air. The as-prepared perovskite precursor solution was spin coated onto the ITO\\/PEDOT:PSS substrate at a speed of 5000 rpm for 30 s. During the last 4.5 s of the spinning process, chlorobenzene was quickly added to induce fast crystallization. Then the perovskite film was treated by air, TA or WVA methods under the following treatment conditions: (1) air treatment. The sample plates of the spin-coated perovskite films were placed at room temperature in air (25 \u00b0C, RH% < 10%). (2) TA treatment. As a control, the TA process was conducted by putting the sample plates on a hot plate maintained at 100 \u00b0C for 10 minutes in air (RH% < 10%). (3) WVA treatment. The sample plates of the spin-coated perovskite films were put in Petri dishes (with a cover but not sealed) with vapors of water with different volumes and different duration times. The treatment was performed at room temperature in air (25 \u00b0C, RH% < 10%). After the WVA or TA treatments, the PCBM (20 mg mL\u22121 in chlorobenzene) and PDINO (1 mg mL\u22121 in methanol) were then sequentially deposited by spin coating at 1500 rpm for 30 s and 3000 rpm for 30 s, respectively. Finally, a 100 nm Al electrode was deposited on the PDINO layer under high vacuum by thermal evaporation.\nThe current density\u2013voltage (J\u2013V) characteristics were measured on a computer \u2013 controlled Keithley 2450 Source \u2013 Measure Unit. An Oriel Sol3A Class AAA Solar Simulator (model, Newport 94023A) with a 450 W xenon lamp and an air mass (AM) 1.5 filter was used as the light source. The input bias voltage was scanned in forward (\u22121.5 V to 1.5 V, FS) and reverse directions (1.5 V to \u22121.5 V, RS) in 0.01 V steps with a scan rate of 0.1 V s\u22121. The measurement was through a shadow mask with an active area of 0.05 cm2 under illumination at ca. 25.0 \u00b0C. The light intensity was calibrated to 100 mW cm\u22122 by using a Newport Oriel 91150V reference cell. The EQE spectra were recorded with an Enli Technology (Taiwan) EQE measurement system (QE-R), and the light intensity at each wavelength was calibrated with a standard single-crystal Si photovoltaic cell. The thickness of the interlayer was determined by using a Profilometer (Ambios Tech. XP-2). Scanning electron microscopy (SEM) was performed in order to investigate the morphology of the perovskite films prepared on top of PEDOT:PSS. Top-view and cross-sectional images were characterized by using a HITACHI s-4800 (Hitachi Limited, Japan) using an InLens detector operating at an accelerating voltage of 10 kV. The atomic force microscopy (AFM) images were obtained by utilizing a SPA-400 SPM (Seiko Instrument, Inc.). The X-ray diffraction (XRD) patterns were recorded on a D\\/MAX-2000 X-ray diffractometer with monochromated Cu K\u03b1 irradiation (\u03bb = 1.5418 \u00c5). The time-resolved PL measurements at the peak emission of \u223c765 nm were recorded by using a lifetime and steady state spectrometer (FLS980, Edinburgh Instruments Ltd.) with a 470 nm laser.\n",
"PBDTT-DPP polymer & PFN, PCBM and PC70BM were purchased from 1-Material Inc., Solarmer Materials Inc. and Nano-C, respectively. CH3NH3I was synthesized by following the reported procedure. PbCl2 (Aldrich) and CH3NH3I were mixed in DMF or the DMF\\/DMSO (0.8:0.2 in Volume) solution at a molar ratio of 1:3 with different weight percentages.\n\nITO coated glass slides were cleaned by ultra-sonication for 30 minutes in detergent water, de-ionized water, acetone and ethanol, sequentially. The ITO substrates were then subjected to UVO treatment for 25 minutes. The PEDOT:PSS layer were spin-coated onto the ITO substrates. For the single-junction planar PVSK solar cells, the precursor in mixed DMF\\/DMSO solvent (60 wt%) was spin-coated onto the PEDOT:PSS layer. As a reference, the precursor in DMF solvent (60 wt%) was also spin-coated onto a PEDOT:PSS layer. The obtained films were subjected to low-temperature (60 \u00b0C) annealing under vacuum for 40 minutes in order to remove the solvent. Then, the sequential films were annealed at 80 \u00b0C for one hour to transfer the PVSK layers with a thickness of 220 nm. Then, the 40 nm thick PCBM layer was deposited onto the PVSK layer as a n-type layer and a PFN film with a thickness of 1 nm was spin-coated as an interfacial layer. Finally, a 80 nm thick Ag was thermally deposited as the cathode. For single-junction organic solar cells, the PBDTT-DPP\\/PC70BM blended solution (1:2, 18 mg ml\u22121 in 1,2-dichlorobenzene o-DCB) was spin-coated onto the PEDOT:PSS layer to form a 110 nm thick layer. Ca (20 nm)\\/Al (100 nm) were sequentially thermal-evaporated as the cathode. The area of the cells was 0.06 cm2 as defined by the mask.\n\nThe fabrication of the front sub-cell mainly followed the procedure for the preparation of the single-junction device until the Ag cathode was deposited. The only difference was the variation of the PVSK layer thickness for optimization of the tandem devices. Sequentially, the Ag or Al doped MoO3\\/MoO3 bi-layer was deposited as an ICL, where the co-evaporation technique was used for the doped-MoO3 layer deposition. The content of Al in MoO3\u2013Al step layer was kept between 40 and 50 wt%. The PBDTT-DPP\\/PC70BM blended solution (1:2, 18 mg ml\u22121 in 1,2-dichlorobenzene o-DCB) was spin-coated onto the PEDOT:PSS layer to form a 110 nm thick layer. Ca (20 nm)\\/Al (100 nm) were sequentially thermal-evaporated as the cathode. The area of the cells was 0.06 cm2 as defined by the mask.\n\nThe work functions of different layers were measured by a Kelvin probe. The morphology of the PVSK layers on ITO\\/PEDOT:PSS substrates were characterized by scanning electron microscopy (SEM, Hitachi S-4800). The refractive index (n and k values) of the layers in the device structure was measured using a VASE ellipsometer from J. A. Woollam Co., Inc. Current density\u2013voltage (J\u2013V) characteristics were obtained by using a Keithley 2635 source meter and Newport AM 1.5G solar simulator with irradiation intensity of 100 mW cm\u22122. The thicknesses of the layers were measured by a Dekak Stylus Profiler.\n\n",
"Glass\\/ITO and PET\\/ITO substrates were purchased from Advanced Electronic Technology Co., Ltd. Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS), phenyl-C61-butyric acid methyl ester (PC61BM), and 4-tert-butylpyridine (tBP) were supplied by Xi\u2019an Polymer Light Technology Corporation. CH3NH3I (MAI) and PbI2 were purchased from Kunshan Sunlaite New Energy Technology Co., Ltd. Other materials were purchased from Aladdin.\n\nInverted-planar p\u2013i\u2013n perovskite solar cells (PSCs) were fabricated on laser-patterned, indium tin oxide (ITO) coated glass (rigid) and PET (flexible) (10 \u03a9 sq\u22121) substrates, respectively. Both of them were sequentially cleaned by ultra-sonication with deionised water, acetone, ethyl alcohol, and isopropyl alcohol (IPA) for about 15 min and then dried at high-temperature with clean dry nitrogen. After cleaning, the substrates were treated with ultraviolet (UV) ozone for 20 min to enhance the surface wettability. For the proposed cryo-controlled quasi-congealing spin-coating, low temperature (\u223c5 \u00b0C) PEDOT:PSS aqueous solution (with small amounts of DMSO) was spin-coated on the clean substrate at 0 \u00b0C at 5000 rpm for 30 s, and then annealed at 120 \u00b0C for 1 h. Detailed illustrations and mechanism of this technique are clearly described in the following section. The moisture-resistant CH3NH3PbI3\u00b7xtBP was produced by two-step spin-coating. Firstly, the PbI2 precursor (1.2 M, dissolved in DMF and stirred for 1 h at 70 \u00b0C) with 40 \u03bcL mL\u22121 of tBP was spin-coated on the PEDOT:PSS substrate at 4500 rpm for 30 s and dried at 70 \u00b0C for 15 min. After the formation of PbI2\u00b7xtBP, CH3NH3I (12 mg mL\u22121, dissolved in the IPA solvent) was continuously spin-coated at 4000 rpm for 30 s to form CH3NH3PbI3\u00b7xtBP and annealed at 100 \u00b0C for 1 h. For the electron-transport layer (ETL), PC61BM (20 mg mL\u22121 in chlorobenzene) was spin-coated on top of the perovskite layer at 2000 rpm for 30 s and annealed at 80 \u00b0C for 1 h. The fabrication was completed by thermal evaporation of Ag as an electrode with a thickness of approximately 100 nm and an effective area of 0.06 cm2. The whole fabrication could be performed well in a high humidity environment (RH > 40%), which shows that the use of a glove box is not necessary. The fabrication process is illustrated in Fig. S1 (ESI\u2020).\n\nThe photocurrent density\u2013voltage (J\u2013V) characteristics of the cells were measured using a Keithley 2400-SCS source meter under AM 1.5 illumination with an intensity of 100 mW cm\u22122. The crystal structures of PbI2 and MAPbI3 were analysed by X-ray diffraction (XRD, Thermo ARL-X\u2019TRA, America) with Cu K\u03b1 radiation (\u03bb = 1.5418 \u00c5). Field-emission scanning electron microscopy (FESEM, Ultra55, ZEISS, Germany) and atomic force microscopy (AFM, XEI-100E) were employed to analyse the morphologies. The incident photon-to-current conversion efficiencies (IPCEs) of the cells were measured with a quantum-efficiency (QE)\\/IPCE test system (Solar Cell Scan100\\/Zolix). Electrochemical impedance spectroscopy (EIS) measurements were carried out using an electrochemical workstation (Zennium Pro, Germany). The steady-state and time-resolved photoluminescence (TRPL) spectra were measured by using a PG2000-Pro-EX spectrophotometer (Shanghai Ideaoptics Corporation) and a transient fluorescence spectrometer (FLS980, Edinburgh Instruments, EI), respectively. The contact properties were characterised using a contact-angle instrument (Kr\u00fcss Optronic, Germany). The UV-visible (UV-vis) absorption was measured using a UV-vis spectrophotometer (Lambda 900, America).\n\n",
"All reagent grade chemicals were obtained commercially from Sigma-Aldrich, St Louis, MO, unless noted otherwise. MAI was prepared in-house. In a typical procedure, 24 ml of a 33 wt% methylamine (CH3NH2) solution in anhydrous ethanol was reacted with 10 ml of 57 wt% hydroiodic acid (HI) in water, in 100 ml of ethanol (excess CH3NH2) in a dry Ar atmosphere at room temperature. The solvent and excess CH3NH2 were removed using a rotary evaporator, and the resulting MAI powder was harvested.\n\nFirst, a 0.8 M PbI2 (Alfa-Aesar, Ward Hill, MA) solution in N,N\u2032-dimethylformamide (DMF) was spin-coated onto different substrates: plain glass, quartz, previously patterned fluorine-doped tin oxide (FTO) coated glass (TEC15, Hartford Glass Co., Hartford City, IN), or the patterned FTO-coated glass with a TiO2 blocking layer (\u223c15 nm). A smooth, nanoporous PbI2 thin film was formed, which was then dried at room temperature under blowing air. Second, a fresh MAI solution of 10 mg ml\u22121 in anhydrous isopropanol was spin-coated onto the as-prepared PbI2 layer immediately, and was then annealed at 150 \u00b0C for 1 min, which constitutes the first SSCA cycle. This SSCA cycle was then repeated 3 to 4 times. The excess MAI was washed with isopropanol, and the final thin films were annealed at 150 \u00b0C for 2 min to obtain a dark-colored perovskite film. The film thickness can be controlled by the spinning conditions. The spin-coating conditions of 4000 rpm for 15 s was used for all thin film depositions, which resulted in 250\u2013300 nm MAPbI3 perovskite thin films. The nature of the substrate (plain glass, quartz, FTO-coated glass, and FTO-coated glass with a TiO2 blocking layer) did not have any obvious effects on the SSCA-processed MAPbI3 perovskite films.\n\nFor the fabrication of the PSCs, the FTO-coated glass was patterned by 25% hydrochloric acid etching with zinc powder, and cleaned by soaking in a base bath (5 wt% NaOH in ethanol) overnight. After washing with deionized water and ethanol, a compact TiO2 blocking layer was deposited on top of the patterned FTO by spray pyrolysis at 450 \u00b0C. The perovskite layer was then deposited using the SSCA process (one, two or three SSCA cycles), as described above. This was followed by spin-coating a solution of a HTM, which consisted of 80 mg 2,2\u2032,7,7\u2032-tetrakis(N,N-dip-methoxyphenylamine)-9,9\u2032-spirobifluorene (Spiro-MeOTAD; Merck, Germany), 30 \u03bcl bis(trifluoromethane) sulfonimide lithium salt stock solution (500 mg Li-TFSI in 1 ml acetonitrile), 30 \u03bcl 4-tert-butylpyridine (TBP), and 1 ml chlorobenzene solvent. The HTM spin-coating process was performed in a dry-air atmosphere with less than 10% humidity. Finally a 150 nm Ag layer was deposited using a thermal evaporator and a shadow mask. The PSCs were stored in a dry-air atmosphere with a humidity below 5%, and the performance of the PSC was typically measured one day after their fabrication.\n\nX-ray diffraction (XRD) was performed on a X-ray diffractometer (D8-Advance, Bruker, Germany) using Cu K\u03b11 radiation (\u03bb = 1.5406 \u00c5) at step size\\/time of 0.02\u00b0\\/1 s. The surface morphology of the films was observed by scanning electron microscopy (SEM; LEO 1530VP, Carl Zeiss, Germany). The local roughness of the MAPbI3 thin films were characterized by atomic force microscopy (AFM; 5500, Agilent, Santa Clara, CA) operated in contact mode. Optical spectroscopy (transmission, refection, absorption) of the films on quartz at each formation stage was conducted on a spectral response measurement system (QEXL, PV Measurements, Boulder, CO). Transmission electron microscopy (TEM) was used to characterize cross-sections of the whole PSCs. Note that this particular PSC has a thinner HTM layer compared to most of the other PSCs fabricated in this study. The samples from specific locations on the cross-sections were prepared by focused ion beam (FIB; Helios 600, FEI, Hillisboro, OR) and in situ lift-out. The TEM specimens were examined by TEM (2100F, JEOL, Tokyo, Japan) operated at a 200 kV accelerating voltage.\n\nThe incident external quantum efficiency (EQE) spectra of the PSCs were recorded at a chopping frequency of 5 Hz in AC mode on a solar cell quantum efficiency measurement system (QEX10, PV Measurements, Boulder, CO). The current density (J)\u2013voltage (V) characteristics of the PSCs were obtained using a 2400 SourceMeter (Keithley, Cleveland, OH) under simulated one-sun AM 1.5G illumination (100 mW cm\u22122) (Oriel Sol3A Class AAA Solar Simulator, Newport Corporation, Irvine, CA). A typical J\u2013V scan starts from a forward-bias to a short-circuit at a rate of 20 mV s\u22121. A typical active area of 0.12 cm2 was defined using a non-reflective mask for the J\u2013V measurements. The steady-state maximum power output of the solar cells was measured by monitoring the current density (J) output at the maximum power voltage (V) bias for up to 300 s using a VersaSTAT MC potentiostat (Princeton Applied Research, Acton, MA). The current output can be converted to a power conversion efficiency (PCE) output using the following equation: PCE = (J (mA cm\u22122) \u00d7 V (V))\\/(100 (mW cm\u22122)). A shutter was used to switch on and off the one-sun illumination on the cell. Solar-cell testing was conducted in the ambient atmosphere with a humidity of 20\u201340%. Impedance spectroscopy (IS) on the PSCs was performed using a PARSTAT 2273 workstation (Princeton Applied Research, Acton, MA) with the frequency range of 0.1 Hz\u2013100 kHz and the modulation amplitude of 10 mV. The IS spectra were analyzed using ZView 2.9c software (Scribner Associates, Southern Pines, NC).\n\n",
"The solar cells have been prepared following a recently described method. In brief MAPbI3 was prepared by a two-step spin coating procedure. The PbI2 layer was first deposited on the mesoporous TiO2 film deposited fluorine-doped tin oxide (FTO) conductive glass, which was followed by coating the MAI solution. The MAPbI3 layer was finally annealed at 100 \u00b0C for 5 min. Spiro-MeOTAD was spin-coated on the MAPbI3 layer and Au was finally deposited on the spiro-MeOTAD. Incomplete cells with three different MAI concentrations (0.032 M, 0.044 M and 0.063 M) without HTL and Au electrode were also analysed. The preparation procedures were kept identical to the complete devices.\n\nThe solar simulator used is equipped with a 1000 W xenon short arc lamp and a Keithley 2651A source meter. The light intensity was calibrated through a Si reference cell in order to give a 1 sun light intensity according to the AM 1.5 G spectrum (class A, AM 1.5 G deviation <2%). No spectral mismatch correction was applied. For efficiency measurements, the cells were equipped with a non-reflective black mask which defined a 0.16 cm2 active area (out of the total active area size of \u223c0.5 cm2). The scan direction was from the starting voltage of 1.2 V towards the final point at \u22120.1 V with a 20 mV voltage step and 200 ms time interval between each step. For each typology 3\u20135 cells were measured giving average conversion efficiency and standard deviation of 7.87 \u00b1 1.31%, 17.07 \u00b1 0.31%, 12.03 \u00b1 0.58% for 0.032 M, 0.044 M and 0.063 M, respectively. The largest standard deviation for 0.032 M devices is also representative for the stronger non-uniformity of the perovskite layer. Out of the 3\u20135 samples for every cell typology, one device was chosen for the complete characterization (I\u2013V sun, I\u2013V dark, VOCvs. light intensity, EL- and PL-imaging and \u03bc-LBIC) and the corresponding results shown.\n\nThe investigation of surface and cross sections of the TiO2\\/perovskite films was carried out through a Schottky emission scanning electron microscope SEM (Hitachi, SU-70).\n\nThe experimental PL setup consists of a cooled 1 MP Silicon CCD camera, a spatially homogeneous excitation light in the whole active area of the cell (\u223c0.5 cm2) with about 1.2 Sun light intensity obtained by a 2 halogen-lamp-system filtered by a 650 nm dielectric short-pass filter and an absorption band-pass filter with a transmittance of 500\u2013900 nm. A power source and a stack of optical filters between the camera and the sample completed the equipment. The filter stack of the camera lens was composed of a 725 nm dielectric long-pass and an absorption long-pass with a smooth edge from 720 nm to 760 nm in order to obtain a sufficient suppression of excitation light incident on the camera. Furthermore a short pass filter is put in front of the camera filter stack to suppress light above 900 nm. The operating point of the cell was changed through the power source from VOC to 0 V. PL images were acquired with 50\u2013100 mV voltage steps (smaller voltage steps close to VOC were used to better follow the steep I\u2013V curve behaviour in this range). For every step an equilibration time of 2 s was used. Integration time was in the range 0.1\u20130.5 s per image. The spatial resolution was about 40 \u03bcm per camera pixel. The EL setup shared the same equipment. EL measurements were performed in the dark by application of a forward bias voltage. The filter stack was removed since no filtering of excitation light was necessary. The operating point of the cell was changed from 800 mV to 1300 mV with 50 mV voltage steps while EL images were acquired. Integration time was changed as a function of the operating point from 60 s to 0.5 s in order to get a high signal-to-noise ratio. It was observed that the prolonged application of high voltages during EL measurements reversibly modified the electrical characteristics of the cell. In particular, the current at a fixed high voltage was seen to decrease. A similar behaviour was also observed on the PL intensity (decrease) with light exposure. Following equilibrium conditions, the original parameters were restored within tens of seconds. A short integration time was used for PL and EL in order to minimize the device perturbation. Moreover, a recovery time of 60 s was taken between every step to avoid overheating of the device (in case of PL) and permit a complete device re-equilibration.\n\n\u03bc-PL and \u03bc-LBIC (Light Beam Induced Current) allow the investigation of photoluminescence and current generation with a micrometric resolution on the device. The cell is mounted on a movable stage. Excitation is done via a frequency doubled Nd:YAG laser at 532 nm, which is focused on the sample. For the large area \u03bc-LBIC maps, an objective lens with an NA = 0.26 is used to obtain a low depth of focus. The intensity is set to 1 sun equivalent photon flux of about 7 \u00d7 1017 cm\u22123 s\u22121 and spot size to 20 \u03bcm in diameter. The induced current is measured by a highly sensitive current preamplifier. Emitted PL is collected with the same lens as is used for excitation, directed towards a grating spectrometer and detected by a silicon line CCD. By so doing the PL spectrum can be detected in the illuminated spot. By raster scanning the sample, the spatial resolution is established which is diffraction limited. For the highly resolved \u03bc-PL maps an objective lens with numerical aperture of NA = 0.9 is used, which allows for a diffraction limited spot size of 260 nm and a corresponding spatial resolution. Typical integration times are 10 ms\u2013100 ms per pixel. In complete devices the laser beam was shone from the glass side, meaning that the light passes through the TCO glass till the Au back electrode of the cell. In the case of properties\u2019 investigation of perovskite crystals, incomplete cells were used (TCO\\/compact_TiO2\\/mesoporous_TiO2\\/perovskite). The high resolution \u03bc-PL images were carried out with laser excitation from the perovskite crystal side (capping layer side). 3\u20135 cells for each typology were tested for generating enough statistical data for a robust investigation of \u03bc-PL\\/\u03bc-LBIC. The resulting differences among samples of similar typology were very small compared to the differences between devices with different MAI concentrations. The cells were stored under dark and in a humidity-free environment throughout the PL\u2013EL measurement timespan to prevent degradation effects.\n\n",
"For the perovskite layer, the MAPbI3 solution was composed of methylammonium lead trihalide (CH3NH3I) and lead(II) iodide (PbI2) in a ratio of 1.06:1 mol%, and it was mixed in gamma-butyrolactone (GBL) and DMSO (7:3 v\\/v%) with a molar concentration of 1.4 mol L\u22121 at 100 \u00b0C for 4 h. The Clevios P VP AI 4083 type of PEDOT:PSS was purchased from Heraeus (Germany). The PC70BM solution was dissolved in chlorobenzene (CB) in a concentration of 20 mg mL\u22121.\n\nBoth CON-10 and CON-16 suspensions were prepared by dissolving 4 mg of each CON in 1 mL of DMSO with ultrasonication for 30 min.\n\nThe inverted perovskite photovoltaic devices were fabricated on a structure consisting of ITO\\/(CON)\\/PEDOT:PSS\\/MAPbI3\\/PC70BM\\/(TiOx)\\/Al. To fabricate the inverted PSC devices, patterned ITO glasses were washed via 20 min sonication in deionized water, acetone, and 2-propanol. After cleaning, the ITO glasses were dried at 100 \u00b0C and then treated with ultraviolet (UV) ozone for 15 min. The CON solutions were spin-coated onto ITO glasses at 2000 rpm for 40 s and then annealed at 100 \u00b0C for 5 min. Prior to the PEDOT:PSS coating onto the CON films, the CON films were treated with UV ozone for 5 min. The PEDOT:PSS was then spin-coated onto the ITO substrates or the CON films at 5000 rpm for 40 s. The PEDOT:PSS films were annealed on a hot plate at 140 \u00b0C for 10 min to generate a thin film with a thickness of 30 nm. The MAPbI3 solution was first spin-coated on a PEDOT:PSS film at 1000 rpm for 30 s and then again at 5000 rpm for 30 s with an additional process of CB drop-casting. Then, the substrates were placed on a hot plate at 100 \u00b0C for 5 min to fabricate the MAPbI3 film with a thickness of 300 nm. A PC70BM layer with a thickness of \u223c30 nm was formed on the perovskite layer at 2000 rpm for 40 s. A TiOx interlayer with a thickness of \u223c10 nm was subsequently added on the active layer at 5000 rpm for 40 s. Finally, an Al cathode was thermally deposited under 4.0 \u00d7 10\u22126 Torr with a thickness of \u223c100 nm using a thermal evaporator. All the devices were encapsulated using a UV-curable resin and a cover glass.\n\nThe surface morphologies and roughness of the hole transport and perovskite layers were characterized using the Park NX10 AFM device (Park Systems, South Korea) in the noncontact mode and the SIGMA SEM (Carl Zeiss, Inc., USA) instrument at 5 kV, respectively. In addition, the Bruker-AXS XRD device (Bruker, South Korea) was used to investigate the crystallinity of the perovskite thin films.\n\nThe J\u2013V characteristics of the fabricated inverted OPVs were assessed using the ZIVE SP1 instrument (ZIVE LAB, South Korea) under an AM 1.5-G solar simulator (light and dark conditions). The SCLC and Jph values were measured under the AM 1.5-G solar simulator and the dark condition, respectively. The total cell area of the fabricated inverted PSCs was 0.15 cm2. The IPCE values were measured to prove the short-circuit current of the Jsc. The PL spectra were obtained using the XPERAM 200 Raman microscope (Nanobase, Inc., South Korea). The laser wavelength and the power for each device were 642 nm and 0.3 mW, respectively.\n\n",
"For band gap calculations, we firstly obtained the film absorption spectra with a Hitachi U-3010 spectrophotometer in diffusion reflectance mode. Then, the Tauc plot was used to derive band gap values. Since perovskites have direct allowed transitions, we used the following equations for calculation:\nwhere \u03b1 is the absorption coefficient, which is derived from the absorption spectra; h is Planck's constant, \u03bd is the light frequency, and Eg is the band gap. The Tauc plot has a distinct linear regime which denotes the onset of absorption. Then extrapolating this linear region to the abscissa yields the optical band gap.\n\nThe clean FTO glasses were used as the substrate for NiMgLiO deposition. The precursor for NiMgLiO was prepared according to the previous reference. In brief, 822.1 mg nickel acetylacetonate, 128.4 mg magnesium acetate tetrahydrate, and 13.2 mg lithium acetate were dissolved in 200 mL of acetonitrile\\/ethanol (volume ratio of 95:5) solutions. The film was fabricated by spray coating with FTO as the substrate at 500 \u00b0C. 30 mL of the above solutions was sprayed using a home-made spray device, with one cycle for 5 seconds (2 seconds for spray, 3 seconds for waiting) and 70 cycles in total. After another 20 min annealing at 500 \u00b0C in air, the NiO film was fabricated.\nMAPbI3 perovskite films were fabricated through the following method. Firstly, the precursor solution was prepared by dissolving PbI2 and MAI in a mixed solvent (\u03b3-butyrolactone:DMSO = 7:3 vol%), with the concentration set to 0.96 M. Then the solutions were coated onto the NiMgLiO film by two consecutive spin-coating steps, at 1500 rpm for 10 s and 5000 rpm for 30 s. During the second step, 0.3 mL chlorobenzene was poured onto the substrate. Then the film was annealed at 90 \u00b0C for 10 min. Cs0.05FA0.15MA0.8PbI3 films were fabricated using a mixture of CsI, FAI, MAI, and PbI2 in an ideal ratio as the mixed solvent. The concentration was optimized to be 1.2 M. Then the films were annealed at 90 \u00b0C for 10 min.\nThen 15 mg mL\u22121 chlorobenzene solution of PCBM was spin-coated onto the perovskite at 1500 rpm for 30 s, followed by spin-coating of isopropanol solution with saturated BCP at 1500 rpm for 30 s. Finally, a 120 nm Ag electrode was thermally evaporated on top of the device under high vacuum (<10\u22124 Pa). The active area of the device was 0.16 cm2 with a mask of 0.09 cm2.\n\n",
"Unless stated otherwise, all materials were purchased from Sigma-Aldrich and used as received. Poly(bis(4-phenyl)(2,4,6-trimethylphenyl)amine) (PTAA) was purchased from Xi'an Polymer Light Technology Corporation. Poly(3,4-ethylenedioxy-thiophene):poly(styrenesulfonate) (PEDOT:PSS) (Clevios P VP Al 4083) was purchased from H. C. Stark Company. CH3NH3I (MAI) and CH(NH2)2I (FAI) were purchased from Shanghai Materwin New Materials Co. Ltd. SnI2 (99.999%) was purchased from Alfa Aesar. PC61BM was purchased from American Dyes Source, Inc. ZnO nanoparticles were synthesized via a sol\u2013gel process using Zn acetate and tetramethylammonium hydroxide ethanol (TMAH). TMAH\u00b75H2O (543.24 mg) dissolved in ethanol (5.45 mL) was added dropwise to Zn(Ac)2\u00b72H2O (657.33 mg) dissolved in DMSO solvent, followed by stirring for an hour at room temperature. After washing at least two times in ethanol, ZnO nanoparticles were dispersed in pure isopropanol at a concentration of \u223c10 mg mL\u22121. The ITO substrate was purchased from Hangzhou Hongshi Electronic Technology Co., Ltd, and its resistance is 8\u201310 \u03a9 per \u03b3.\n\nThe one-step FA0.7MA0.3Sn0.3Pb0.7I3 precursor solution (1 M) was obtained via mixing stoichiometric amounts of FAPbI3 (1 M) and MASnI3 (1 M) precursors into a DMF and DMSO mixed solvent (molar ratio of 1:1) and stirring at 70 \u00b0C for 2 h. The two-step Sn0.3Pb0.7I2 precursor solution (1 M) was prepared via dissolving SnI2 (111.75 mg) and PbI2 (322.70 mg) into 1 mL of DMF and 71 \u03bcL of DMSO and stirring at 70 \u00b0C for 2 h. The FA0.7MA0.3I precursor solution (1 M) was prepared via dissolving FAI (39.39 mg) and MAI (15.61 mg) into 1 mL of isopropanol. PC61BM was dissolved in chlorobenzene at a concentration of 20 mg mL\u22121. PTAA was dissolved in toluene at a concentration of 5 mg mL\u22121.\n\nThe ITO-coated glass substrates were cleaned via sonication using detergent, deionized water, acetone, and isopropanol sequentially for 20 min each, followed by 20 min of ultraviolet ozone (UV-ozone) treatment. Then a layer of 30 nm thick PEDOT:PSS was spin-coated onto the cleaned ITO at 4000 rpm for 40 s, and baked in air at 140 \u00b0C for 15 min. The substrates were transferred into a glovebox (the O2 and H2O concentrations were kept below 0.01 and 0.02 ppm). A layer of 10\u201315 nm thick PTAA can be formed via spin-coating at 6000 rpm for 45 s in the glovebox. The one-step perovskite films were fabricated via spin-coating 30 \u03bcL of precursor solution at 5000 rpm for 45 s and quickly dripping 150 \u03bcL of chlorobenzene on this 6 s after the beginning. The films were placed on a hotplate at 120 \u00b0C for 4 min. The two-step mixed precursor solution was spun on the PEDOT:PSS or PTAA layer at 3000 rpm for 30 s. Then, the mixed FAI and MAI solution was spun on the substrate at 3000 rpm for 30 s. Afterward, the obtained films were annealed at 130 \u00b0C or 160 \u00b0C for 10 min. A layer of 40 nm thick PC61BM was spin-coated at 2000 rpm for 30 s. A 40 nm thick hole-blocking layer was deposited via spin-coating ZnO nanoparticles at 4000 rpm for 30 s on top of the PC61BM layer. Subsequently, samples were loaded into a vacuum deposition chamber (background pressure \u2248 5 \u00d7 10\u22124 Pa) to deposit a 100 nm thick Al cathode with a shadow mask, defining an active device area of 6.0 mm2.\n\nThe J\u2013V characteristics were measured in a glovebox under 100 mW cm\u22122 AM1.5G solar irradiation, and the steady-state photocurrents were measured at a bias voltage (0.58 V) near the maximum power point and at a stabilized power output for a period of 300 s. EQE spectra were measured using a Stanford Research System Model SR830 lock-in amplifier unit coupled with a monochromator and a 500 W xenon lamp, and a calibrated Si photodiode with a known spectral response was used as a reference. X-ray diffraction (XRD) patterns were recorded at a scan rate of 5 deg min\u22121 using a Rigaku D\\/max-2550PC X-ray diffractometer with Cu K\u03b1 radiation (1.5406 nm). The film morphologies were characterized using SEM (Quanta 400). UV-vis absorption spectra were obtained with a UV-vis spectrometer (Cary-5000). Steady-state PL spectra were obtained with an FLS920 fluorescence spectrometer at an excitation wavelength of 400 nm.\n\n",
"Patterned FTO glass with a sheet resistance of 15 \u03a9 sq\u22121 was purchased from Wuhan Geao (China). PEDOT:PSS with brand Clevious P VP AI 4083 was purchased from H. C. Stark. Methylamine solution (33 wt% in absolute ethanol), hydriodic acid (57 wt% in water) and isopropanol (99.8%, extra dry) were purchased from Acros Organics. N,N-Dimethylformamide (DMF) and lead(II) iodide (99.999%) were purchased from Alfa Aesar. PCBM was purchased from Solarmer Energy, Inc. All these commercially available materials were used as received without further purification.\n\nCH3NH3I was synthesized according to the previous literature with some modification. Typically, 34 mL of methylamine (33 wt% in absolute ethanol) and 38 mL of hydroiodic acid (57 wt% in water) were mixed in a 150 mL three-necked flask, and then stirred at 0 \u00b0C for 2 h in an ice-water bath. After that, the mixtures were rotary evaporated at 50 \u00b0C for 1 h to remove the solvent and white CH3NH3I precipitates were recovered. Finally, the product was washed with diethyl ether three times and dried at 60 \u00b0C overnight in a vacuum oven.\n\nThe patterned FTO was sequentially ultrasonic cleaned twice with detergent, pure water, deionized water, acetone and isopropyl alcohol. The pre-cleaned substrate was ultraviolet ozone treated for 10 min. After that, the filtered PEDOT:PSS aqueous solution was spin-coated onto the pre-treated FTO-glass substrates at 3000 rpm for 35 s and then dried at 150 \u00b0C for 15 min. A 350 mg mL\u22121 PbI2 DMF solution was spin-coated on the FTO\\/PEDOT:PSS substrate and then annealed at 100 \u00b0C for 10 min. The CH3NH3I thin layer was deposited by spin-coating 40 mg mL\u22121 CH3NH3I isopropyl solution at 1000\u20133000 rpm for 20 s and then annealed at 80 \u00b0C for 5 min. The PbI2 film and CH3NH3I film were pressed together face to face with a 0.2, 0.4, and 0.6 mm hollow aluminum foil gasket between them, and the space is sufficient for the thickness increase of the PbI2 film when it grows into a CH3NH3PbI3 crystal. The whole sets were then annealed at 150 \u00b0C in a vacuum oven under a pressure of \u22120.1 MPa or non-vacuum oven, and the perovskite film was obtained on the PbI2 side. The process of simplified CSS to fabricate perovskite is shown in Fig. 1. After that, PCBM solution (30 mg mL\u22121 in chlorobenzene) was spin-coated on the perovskite layer at 3000 rpm for 30 s. Finally, a 100 nm Al cathode was deposited through thermal evaporation under a pressure of 5 \u00d7 10\u22125 Pa.\n\nThe current density\u2013voltage curves were measured under AM 1.5G illumination (100 mW cm\u22122) using a solar simulator (SAN-EI, AAA grade) with a Keithley 2400 Source Meter under an N2 atmosphere. The light intensity was calibrated with a Si solar cell for 1 sun. The external quantum efficiency (EQE) was measured using QE-R systems (Enli Tech.). The light intensity at each wavelength was adjusted with a standard single-crystal Si photovoltaic cell.\n\nThe thickness of the films was recorded using a DektakXT profilometer (Bruker Nano, Inc.). The surface morphologies of the thin films were examined using an AC Mode III (Agilent5500) atomic force microscope (AFM) operated in the tapping mode under ambient atmosphere. The surface and cross-section morphologies of the thin films were further characterized using a Scanning Electron Microscope (SEM; HITACHI SU8010, Japan) operated at an accelerating voltage of 5.0 kV and 30 kV, respectively. The crystallinity of the perovskite films were measured using an X-ray diffractometer (Rigaku miniflex 600) in the 2\u03b8 range of 5\u201390\u00b0 at a scanning rate of 5\u00b0 min\u22121. The optical absorption of the films was measured using a Shimadzu UV-2450 UV-visible spectrophotometer.\n\n",
"CH3NH3I was synthesized by a method reported in the literature. PbI2 (99.99%), poly(3,4-ethylenedioxythiophene)\\/poly(styrenesulfonate) (PEDOT:PSS), [6,6]-phenylC61-butyric acid methyl ester (PC61BM), and bathophenanthroline (Bphen) were purchased from Xi'an Polymer Light Technology Corp. N,N-dimethyl formamide (DMF), dimethyl sulfoxide (DMSO), tetrahydrofuran (THF), chlorobenzene (CB), ethanol, and isopropanol were purchased from Sigma. Tetraphenyldibenzoperiflanthene (DBP) was bought from Taiwan Nichem Co., Ltd.\n\nThe DBP precursor solution was prepared by dissolving 10 mg DBP in 2 ml THF or CB. After filtration, it was diluted to 1, 2, 3, and 4 mg ml\u22121, respectively. The perovskite precursor solution was prepared by dissolving 0.3482 g of MAI and 0.922 g PbI2 (MAI:PbI2 = 1.095:1) into 0.9 ml of DMF and 0.1 ml of DMSO mixed solvent. PCBM precursor solution was formulated to 20 mg ml\u22121 in CB and the formula for the Bphen precursor solution was 0.7 mg ml\u22121 in ethyl alcohol.\nFirst, the patterned indium tin oxide (ITO) transparent conductive glass was ultrasonically and subsequently cleaned with deionized water, acetone, and isopropanol for 15 min, respectively. Then, the ITO glass was dried with nitrogen and placed in a plasma cleaner for 5 min before use. After that, 15 \u03bcl of PEDOT:PSS was spin-coated on the cleaned ITO at 6000 rpm for 30 s. Then, the films were annealed at 120 \u00b0C on a hotplate for 15 min in the air. Subsequently, the sample was sent to the glovebox and the perovskite precursor solution was spin-coated on the PEDOT:PSS\\/ITO substrate at 6000 rpm for 30 s. During the spin-coating process, sec-butanol (250 \u03bcl) as an anti-solvent was dropped on the wet CH3NH3PbI3 precursor film at the 8\u201310th s after spin-coating started. Then, the resulting film was annealed at 100 \u00b0C for 30 s. The above spin-coating process was carried out in a glovebox under a nitrogen atmosphere with a real-time humidity of about 1 ppm. Finally, the perovskite film was transferred to a hot plate, first annealed in ambient air (at 100 \u00b0C for 30 min, real-time humidity of 30\u201350%), and then annealed in a DMSO atmosphere at the same temperature and time. For the DMSO atmosphere, 50 \u03bcl of DMSO was dropped into a glass Petri dish, and then the sample was covered with a glass Petri dish. Subsequently, 25 \u03bcl DBP precursor solution was spin-coated on the perovskite layer at 4000 rpm for 30 s and 25 \u03bcl PC61BM precursor solution (20 mg ml\u22121 in chlorobenzene) was spin-coated at 3000 rpm for 30 s. Then, the Bphen interfacial layer with a concentration of 0.7 mg ml\u22121 in ethanol was spin-coated at 6000 rpm for 30 s without additional annealing. The device was completed by evaporating a 100 nm thick Ag film as an electrode. The active device area was set to 0.04 cm2 by the overlap region between the top Ag cathode and the bottom ITO anode.\n\nSEM images and XRD patterns of the films were obtained with a JSM-7100F from JEOL and a D\\/Max-B diffractometer from Rigaku, respectively. AFM and SKPM images were obtained using an atomic force microscope from a Park systems NX10 equipped with scanning Kelvin probe microscopy (SKPM). A solar simulator (ABET SUN3000) was used to provide simulated solar irradiation (AM 1.5G, 100 mW cm\u22122). The J\u2013V characteristics were measured using a Keithley 2400 source meter. The output of the light source was adjusted using a calibrated silicon photodiode (ABET technology). The J\u2013V measured the curve by a forward scan from \u22120.5 to 1.5 V and a reverse scan from 1.5 to \u22120.5 V. EQE (Keithley 2400) was measured using a power source (ZOLIX CSC1011) with a monochromator and a source meter. The steady-state and the transient-state PL spectra were measured by a xenon lamp at 467 nm and a nanosecond-pulsed laser at 376.2 nm using a fluorescence spectrometer (FLS980, Edinburgh Instruments). The absorption spectra were recorded by a Shimadzu UV-2600. Contact angles were measured by XG-CAMA1.\n\n",
"PSCs were fabricated with a regular n-i-p planar structure of ITO\\/SnO2\\/CsPbI2Br\\/poly-triarylamine (PTAA)\\/MoO3\\/Al. ITO-coated glass substrates (CSG Holding Co., Ltd, 10 ohm sq\u22121) were cleaned stepwise with detergent, acetone, isopropanol and ethanol by sonication for 15 min each. After drying under a N2 stream, the substrates were treated with ultraviolet-ozone (UVO) for 15 min to generate a hydrophilic surface. The SnO2 colloid precursor (Alfa Aesar, 15 wt% in a H2O colloidal dispersion) was first diluted to 2.5 wt% with deionized (DI) water. Then, the diluted colloidal solution was spin-coated onto ITO substrates at 4000 rpm for 30 s, followed by annealing at 150 \u00b0C for 30 min in ambient air. To avoid oxygen and moisture, the substrates were transferred into a nitrogen-filled glove box (<0.1 ppm O2 and H2O) for the rest of the device fabrication.\nThe CsPbI2Br precursor solution was prepared by dissolving 208 mg of CsI (Sigma-Aldrich, 99.9%), 184 mg of PbI2 (TCI, 98%) and 148 mg of PbBr2 (Sigma-Aldrich, 99.999%) in 1 mL of DMF (Sigma-Aldrich, anhydrous, 99.8%) and DMSO (Sigma-Aldrich, anhydrous, 99.9%) (4:1, volume\\/volume), with stirring at 90 \u00b0C for 2 h. The precursor solution kept at RT, was spin-coated on the ITO\\/SnO2 substrates heated at a certain temperature on a hot plate mounted on the spin-coater (hot-casting process; a photograph of the spin-coater is presented in Fig. S1, ESI\u2020) or at RT (conventional RT-casting process) at 2500 rpm for 30 s. Right after spin-coating, the as-cast precursor film was annealed at a selected temperature for 10 min. A PTAA (Xi'an Polymer Light Technology Corp.) solution of 15 mg mL\u22121 in chlorobenzene (Sigma-Aldrich, anhydrous, 99.8%) was then spin-coated on the perovskite at 3000 rpm for 30 s. Finally, 5 nm MoO3 and 100 nm Al were sequentially deposited by thermal evaporation at a base pressure of 9.0 \u00d7 10\u22125 Pa. The deposition rate and film thickness were monitored with a quartz crystal sensor. A shadow mask was put on the sample to define an active area of 4 mm2 before the metal deposition.\n\nThe current density\u2013voltage (J\u2013V) characteristics were measured using a Keithley 2400 source meter unit under simulated Air Mass 1.5 Global (AM 1.5 G) solar illumination at an intensity of 100 mW cm\u22122, which was calibrated using a reference silicon solar cell. The measurements were carried out with the PSCs inside the glove box (<0.1 ppm O2 and H2O). The external quantum efficiency (EQE) spectra were measured using a QTEST HIFINITY 5 (Crowntech Inc., USA) at RT in air. The light intensity was calibrated using a single-crystal Si photovoltaic cell as a standard. X-ray diffraction (XRD) patterns were measured on a Rigaku-D\\/Max-3A X-ray diffractometer with monochromatic Cu K\u03b1 irradiation (\u03bb = 1.5406 \u00c5). Scanning electron microscopy (SEM) analysis was performed on a Hitachi S-4800 electron microscope. Absorption spectra were acquired using a Shimadzu UV-2600 UV-vis spectrophotometer. Steady-state photoluminescence (PL) spectra were recorded on a Hitachi F-4600 fluorescence spectrophotometer.\n\n",
"The MASnxPb(1\u2212x)I3 (MA = CH3NH3) perovskite precursor solution was formulated by dissolving a mixture of SnI2 (99.999%, Alfa Asear), PbI2 (99.999%, Alfa Aesar) and CH3NH3I (MAI, 99%, Xi'an Polymer Light Technology Corp.) in a molar ratio of x:(1 \u2212 x):1.1 in a mixed solvent prepared using DMF (N,N-dimethylformamide, 99.5%, Aladdin) and DMSO (99.5%, Aladdin) at a volume ratio of 10:1. The MASnxPb(1\u2212x)I3 thin films on the surface of the poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) substrate were formed by spin-coating the precursor solution at 6300 rpm, and after 5\u201313 s of delay time the rotated wet films were washed with sec-butyl alcohol (99%, Aladdin) to promote fast nucleation and crystal growth. After the rotation stopped, the films were transferred onto a hot plate for annealing at 100 \u00b0C for 25 s, followed by soaking in sec-butyl alcohol for 8\u201310 s to remove excess MAI. Subsequently, the films were dried by spinning the substrates at 6300 rpm for 35 s. Finally, the films were thermally annealed at 100 \u00b0C for 35 min under a N2 atmosphere and subsequently solvent annealed in a DMF atmosphere at 100 \u00b0C for 35 min to assist the growth of crystalline domains. The film processes were conducted in a nitrogen-purged glove box with oxygen and moisture levels below 0.1 ppm. A schematic illustration of the fabrication steps of MASnxPb(1\u2212x)I3 perovskite films is described in Fig. S1 in the ESI.\u2020\n\nPerovskite solar cells have the structure of ITO\\/PEDOT:PSS\\/MASnxPb(1\u2212x)I3\\/PC60BM\\/Al. Prior to the cell fabrication, the pre-patterned ITO-coated glass substrates were cleaned by ultrasonication sequentially with deionized water, acetone, and isopropanol for 20 min each. Next, the aqueous solution of PEDOT:PSS with a concentration of 1 mg ml\u22121 (Heraeus) was spun onto ITO as a hole transport layer at 3000 rpm for 35 s in air, followed by annealing at 120 \u00b0C for 10 min. Sequentially, MASnxPb(1\u2212x)I3 perovskite films with a thickness of about 300 nm as an absorber were formed on the ITO\\/PEDOT:PSS substrate. Then, a chlorobenzene solution of [6,6]-phenyl-C60-butyric acid methyl ester (PC60BM, 99.5%, Solenne), with a concentration of 20 mg ml\u22121, was spin-coated on top of the perovskite layer as an electron-transporting layer at 2000 rpm for 30 s. Finally, the device was obtained by thermal evaporation of an Al (150 nm) electrode.\n\nThe surface morphology of the films was analyzed using scanning electron microscopy (SEM) equipped with energy dispersive X-ray spectroscopy (EDS). The crystallinity of the perovskite films was examined by X-ray diffraction (XRD) measurements using a Rigaku D\\/Max-B X-ray diffractometer. The ultraviolet-visible (UV-vis) absorption spectra of the films were measured using an UV-Visible spectrometer with an integrating sphere (Shimadzu UV-2600). Current density\u2013voltage (J\u2013V) characteristics of all cells in the dark and under AM 1.5G illumination were measured using a programmable SourceMeter (Keithley 2400), with forward and backward scan rates of 0.08 V s\u22121. The illumination was provided by a Sun 3000 Solar Simulator from ABET Technologies. The illumination power was corrected to 100 mW cm\u22122 using a standard Si solar cell (certified by NREL). For the J\u2013V measurement, a black mask with an aperture (0.16 cm2) was used to define the active area of the devices. The external quantum efficiency (EQE) as a function of wavelength was recorded using ZOLIX CSC1011 with a short arc xenon lamp source (Ushio UXL-553). The spot area of the incident beam is about 0.07 cm2. A Si photodetector model (certified by National Institute of Metrology, China) with known EQE was used to determine the spectral response of PSCs. All measurements were performed without encapsulation.\n\n",
"Poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS, Clevios P VP AI 4083) was provided by Heraeus. Copper(I) iodide (CuI, 99.999% trace metals basis), anhydrous acetonitrile (99.8%), anhydrous N,N-dimethylformamide (DMF, 99.8%), anhydrous 2-propanol (IPA, 99.5%), anhydrous chlorobenzene (CB, 99.8%), and anhydrous dimethyl sulfoxide (DMSO, 99.9%) were purchased from Sigma-Aldrich. Lead(II) iodide (PbI2, 99.9985%), methylammonium iodide (CH3NH3I; MAI), and formamidinium iodide (CH(NH2)2I; FAI) were purchased from Alfa Aesar and GreatCell Solar. [6,6]-Phenyl-C61-butyric acid methyl ester (PCBM) was purchased from Nano-C. Colloidal suspension of ZnO nanoparticles (Avantama N-10) was obtained from Avantama. All materials are commercially available and were used as received without further purification.\n\nThe p-i-n perovskite solar cells were fabricated with different combinations of ITO\\/hole transport layer (HTL): ITO\\/CuI, ITO\\/CuI\\/PEDOT:PSS and ITO\\/PEDOT:PSS\\/CuI. The device structure was ITO\\/HTL\\/perovskite\\/PCBM\\/ZnO NP\\/Ag. ITO-coated glass substrates were cleaned by sequential sonication in acetone and isopropyl alcohol (IPA) for 10 min each. N2 was blown to the glass\\/ITO substrates to complete the cleaning by removing IPA residues. Then oxygen plasma treatment was applied for 10 min. CuI solutions in acetonitrile with a concentration of 3 mg ml\u22121 were prepared and stirred at room temperature for 3 h in a nitrogen filled glove box. CuI solutions were spin-coated on the cleaned ITO\\/glass substrates at 2000 rpm for 1 min. For some devices, CuI was spin-coated on top of PEDOT:PSS, or PEDOT:PSS was spin-coated on top of the CuI layer prior to the deposition of perovskites. As the surface of the CuI layer is hydrophobic, when PEDOT:PSS was spin-coated on top of CuI, a small amount of Dynol 604 (surfactant) was added to the PEDOT:PSS solutions to ensure good film coverage, and then the resulting solution was filtered through a 0.2 \u03bcm PES filter. The filtered solutions were then spin-coated on the CuI-coated substrate at 3000 rpm for 1 min. All the following steps were performed in a glove box filled with nitrogen. PbI2 and MAI were dissolved (1.193 M for each) in a molar ratio of 1:1 in anhydrous DMF and the resultant mixture was stirred overnight at 70 \u00b0C to produce the perovskite precursor solution. For the FAPbI3 precursor solution, FAI and PbI2 were dissolved (1 M for each) in a molar ratio of 1:1 in a mixed solvent with DMF and DMSO in a volume ratio of 4:1. The solutions were filtered with a 0.2 \u03bcm PTFE filter before spin coating. The filtered perovskite precursor solutions were spin-coated at 5000 rpm for 55s on ITO\\/HTL substrates. During spin coating, 50 \u03bcl anhydrous CB was dripped onto the substrate at 4\u20135 s after spin coating started. After drying the perovskite films, MAPbI3 and FAPbI3 films were annealed on a hot plate at 100 \u00b0C and 150 \u00b0C for 20 min, respectively. Twenty milligrams of PCBM was dissolved in 1 ml anhydrous CB. To prepare the solution blends of PCBM and MAI, MAI was dissolved in anhydrous IPA at a concentration of 10 mg ml\u22121. Then a small volume of the MAI solution was added into the PCBM solutions. Either PCBM solutions or PCBM:MAI solution blends were spin-coated at 2000 rpm for 1 min on top of the perovskite layer. Then, ZnO nanoparticles were spin-coated at 4000 rpm for 40 s. To complete device fabrication, Ag was thermally evaporated with a thickness of 100 nm in a vacuum chamber (\u223c1 \u00d7 10\u22126Torr). The active area of the device is 5.25 mm2.\n\nThe current density\u2013voltage (J\u2013V) characteristics were recorded using a Keithely 2401 under 1 sun illumination (1000 Wm\u22122 AM 1.5 G) from a solar simulator (Oriel Sol3A Class AAA Solar Simulators, Newport) using a xenon lamp. A standard silicon reference cell was used to calibrate the light intensity. Scans of J\u2013V characteristics were performed with a forward (from short circuit to open circuit) and a reverse (from open circuit to short circuit) direction. The scan rate was 113 mV s\u22121, unless indicated otherwise. To investigate the scan rate dependence, two different scan rates of 22.6 and 1130 mV s\u22121 were considered. To age the devices, they were kept in the dark in the glove box before J\u2013V characteristics measurements. The top view image of the CuI films prepared on ITO and PEDOT:PSS, and the cross-sectional image of the ITO\\/CuI\\/perovskite were acquired by scanning electron microscopy (SEM; JSM-7610F, JEOL) at an accelerating voltage of 5 kV. The optical absorption spectra of the perovskite films were collected with an Agilent 8453 UV\u2013visible spectrophotometer. All the tested devices were unencapsulated.\n\n",
"Unless specified, all chemicals were purchased from Alfa Aesar or Sigma-Aldrich. Formamidinium iodide (FAI), methylammonium bromine (MABr), lead iodide (PbI2) and lead bromine (PbBr2) were purchased from Ying Kou You Xuan Trade Co., Ltd. Spiro-OMeTAD was purchased from Xi'an Polymer Light Technology Corp.\n\nReferring to the relevant literature, the FA0.85MA0.15Pb(I0.85Br0.15)3 mixed perovskite precursor solution was prepared by dissolving 1.4 M mixture of metal lead salts composed of 0.85 PbI2 and 0.15 PbBr2 and 1.3 M organic cations composed of 0.85 FAI and 0.15 MABr in anhydrous DMF:DMSO (4:1, volume ratio).\n\nThe etched FTO glass substrates were sequentially cleaned with detergent, deionized water, acetone, and 2-propanol in an ultrasonic bath for 10 min each. The glasses were then dried and treated by plasma for 5 min prior to use. An approximately 30 nm-thick TiO2 compact layer was sprayed on the hot FTO substrate using a 0.2 M titanium diisopropoxide-bis(acetylacetonate) solution and sintered at 450 \u00b0C for 30 min. Afterward, according to our previous work, a mesoporous Na-treated TiO2 film was spin-coated at 5000 rpm for 50 s and then annealed at 500 \u00b0C for 30 min. The perovskite layer was deposited via an anti-solvent method. Here, a 50 \u03bcL perovskite precursor solution was spin-coated at 1000 rpm for 5 s and then at 4000 rpm for 60 s. During the second step, 120 \u03bcL of chlorobenzene was dropped at the last 5th second. The substrates were then annealed at 120 \u00b0C for 45 min. After cooling, the alternative hole transport layer (HTL) was deposited. According to a previous work, a Spiro-OMeTAD solution was prepared by dissolving 72.3 mg Spiro-OMeTAD powder in 1 ml chlorobenzene, to which 28.8 \u03bcL 4-tert-butylpyridine and 17.5 \u03bcL LiN(CF3SO2)2 (LITSFI) solutions (520 mg LiTSFI in 1 ml acetonitrile) were added. Thus, the 4-tert-butylpyridine and LiN(CF3SO2)2 (LITSFI) additives were added to the Spiro-OMeTAD solution. Then, the Spiro-OMeTAD solution was prepared according to a previous report and was deposited on the perovskite film at 3000 rpm for 30 s. The inorganic MnS HTL was prepared on top of the perovskite layer via thermal evaporation of MnS powder (Alfa Aesar, 99.9%) in vacuum of \u223c1 \u00d7 10\u22124 torr using a thermal evaporator (Beijing Technol Science Co., Ltd). The evaporation rate was 0.9 \u00c5 s\u22121 and the Z-factor of MnS was 0.94. Finally, 80 nm gold was evaporated as the back electrode to form the entire device.\n\nThe crystal structures of MnS and perovskite films were characterized by an X-ray diffractometer (XRD-7000s, Shimadzu). The absorption and transmittance spectra of the films were measured by a UV-Vis spectrophotometer (Lambda 950, PerkinElmer). X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) were performed using the XPS\\/UPS system (AXIS-ULTRA DLD-600 W, Shimadzu). The surface morphology and RMS roughness of perovskite and MnS thin films were characterized by atomic force microscopy (AFM, SPM9700, Shimadzu). The chemical composition and distribution of the constituents were observed by an electron probe microanalyzer (EPMA, EPMA-8050G, Shimadzu). The surface morphologies and microstructures of the perovskite and MnS films and the cross-sectional structure of perovskite solar cells were investigated by a field emission scanning electron microscope (FESEM, GeminiSEM300, Carl Zeiss) equipped with an energy-dispersive X-ray spectrometer (EDS). Fast component analysis of the MnS film was measured using an electron probe microanalyzer (EPMA-8050G, Shimadzu). The Ecopia HMS 5500 Hall system was applied to measure the room-temperature mobility and conductivity using the van der Pauw method with a magnetic field strength of 0.550 T. The photo-current density\u2013voltage (J\u2013V) characteristics were measured using a Keithley 2400 source meter under one-sun AM 1.5G (100 mW cm\u22122) illumination with a solar light simulator (Model 71675-71580, Oriel Company). Photoluminescence (PL, excitation at 325 nm) and time-resolved photoluminescence (TRPL, excitation at 325 nm and emission at 760 m) spectra were obtained using a laser spectrometer (FLS 980, Edinburgh Instruments Ltd). The incident photon-to-electron conversion efficiency (IPCE) spectrum was measured using a Newport-74125 system (Newport Instrument). Electrochemical impedance spectroscopy (EIS, IviumStat 10800, Ivium Technologies) was performed under dark conditions and the frequency range was from 1 MHz to 100 MHz.\n\n",
"The perovskite photovoltaic devices had a structure of ITO\\/HTL\\/MAPbI3\\/[6,6]-phenyl-C61-butyric acid methyl ester (PC60BM)\\/C60\\/2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (BCP)\\/Al. Indium tin oxide (ITO) coated glass substrates were cleaned successively with deionized water, acetone, and UVO cleaner (Jelight 42). HTL was either PEDOT:PSS or c-OTPD plus TPACA. PEDOT:PSS was spincoated onto ITO substrates at 3000 rpm for 50 s and dried in air at 135 \u00b0C for 20 min. We deposited a 15 nm thick c-OTPD layer with 0.25 wt% TPACA 1,2-dichlorobenzene (DCB) solution onto an ITO substrate using spin-coating. Then, the c-OTPD film was cross-linked using a UV lamp and dried in N2 at 100 \u00b0C for 10 min.\nPerovskite and fullerene layers were deposited on top of the PEDOT:PSS or c-OTPD:TPACA layer inside a N2 atmosphere. In the doctor blade coating process, the precursor solution was dropped onto the HTL-covered ITO substrate, and swiped linearly by a glass blade at a high speed of 0.75 cm s\u22121 (27 m h\u22121). The substrates were held at elevated temperature during blade deposition (typically 125 \u00b0C). The thickness of the perovskite films during blade coating was controlled by perovskite precursor solution concentration and the depth of the blading channel. Methylammonium iodide (CH3NH3I, MAI) and PbI2 dissolved in dimethylformamide (DMF) were used as the perovskite precursor solution. We primarily use 1:1 molar ratio between PbI2 and methylammonium halide, at a mass ratio of 40% PbI2 (400 mg per 1 mL DMF) and 13.8% methylammonium halide. We used 10\u201320 \u03bcL of precursor solution per 2.25 mm2 substrate. This was much lower than 50\u2013100 \u03bcL typically used for spin coating of similar perovskite solutions over the same area substrate, which demonstrated the advantages of high material usage by doctor-blade coating.\nThe as-deposited perovskite films were subsequently thermally annealed at 100 \u00b0C for 60 minutes while undergoing solvent annealing with 10 \u03bcL of DMF according to our previously reported method. PC60BM, dissolved in 2% by weight DCB solution, was spin-coated on top of the perovskite layer at 6000 rpm for 35 s. The resulting film was further thermally annealed at 100 \u00b0C for 60 minutes without solvent annealing. C60 (20 nm thick) and BCP (8 nm) were deposited by thermal evaporation. Finally, 100 nm Al was deposited with a mask to provide a cell area of 7.25 mm2 for majority of our devices.\nWe used simulated AM 1.5G irradiation provided by a xenon lamp (Oriel 67005) to measure the photocurrent of our devices. The light intensity was calibrated using a Si diode (Hamamatsu S1133). The current\u2013voltage (IV) relationship was measured using a source-meter (Keithley 2400), with our standard test procedure of scanning at 0.2 V s\u22121. The external quantum efficiency (EQE) was obtained using a Newport QE measurement kit. Impedance spectroscopy measurements were made using a LCR meter (Agilent E4980A) under the simulated 1 sun irradiation. A Rigaku D\\/Max-B Diffractometer with Co K\u03b1 was used to perform X-ray diffraction (XRD). Topographical and cross-section SEM (Quanta 200 FEG ESEM) imaging was performed after sputtering of Au onto samples (Cressington 108). The film thickness was measured by stylus profilometry (Bruker Dektak XTL).\n",
"All materials were used as purchased without further purification unless specified otherwise. Organic solvents were purchased from Sigma Aldrich. Spiro-MeOTAD, CH3NH3I, and PbI2 were purchased from TCI.\nPTZ-TPA was synthesized using a one-step Suzuki\u2013Miyaura cross-coupling reaction. A mixture of 4-methoxy-N-(4-methoxyphenyl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)aniline (0.560 g, 2.20 mmol), 3,7-dibromo-10-(4-octylphenyl)-10H-phenothiazine (0.545 g, 1.00 mmol), and Pd(PPh3)4 (0.028 g, 0.025 mmol) in toluene (10 mL) and a 2 M K2CO3 aqueous solution (5 mL) was stirred at 100 \u00b0C for 24 h. After cooling down the reaction mixture to room temperature, the mixture was diluted with dichloromethane and washed with water. The organic layer was dried over Na2SO4 and the remaining solvent was evaporated. The crude product was purified by column chromatography (SiO2, petroleum ether\\/CH2Cl2 = 1\\/4 vol\\/vol) to obtain PTZ-TPA (0.789 g, 79.3% yield) as a yellow solid (1H NMR (500 MHz, CD2Cl2) \u03b4 7.95\u20136.10 (34H, m), 3.78 (12H, s), 2.73 (2H, s), 1.71 (2H, s), 1.30 (11H, s), 0.89 (3H, s); MS: m\\/z (M+) 992.544).\nThe ultraviolet-visible (UV-vis) spectra of the solutions and of the solid thin films were obtained on a PerkinElmer Lambda750S spectrophotometer. Thermogravimetric analysis (TGA) was performed using a Discovery thermogravimetric analyzer. 1H NMR spectroscopy was performed using a Bruker DPX 400 MHz spectrometer. Matrix assisted laser desorption\\/ionization time-of-flight mass spectra were obtained on a Bruker Daltonics flexAnalysis. The highest occupied molecular orbital (HOMO) energy level of PTZ-TPA was measured using photoelectron yield spectroscopy under N2 (Model IPS-4). Steady-state photoluminescence spectra were measured using a FLS980 Spectrometer (Edinburgh Instruments). The samples were excited through the perovskite or PTZ-TPA layer with an excitation wavelength of 475 nm. Room-temperature photoluminescence (PL) decay curves were acquired for the perovskite films on fluorine doped tin oxide (FTO), for the perovskite films on PCBM\\/SnO2\\/FTO, of the Spiro-MeOTAD device, and of the PTZ-TPA\\/perovskite\\/PCBM\\/SnO2\\/FTO stack (excitation using a 405 nm-wavelength pulsed laser). The hole mobilities of PTZ-TPA and Spiro-MeOTAD were estimated using the space-charge limited current method with devices with a structure consisting of ITO\\/PEDOT:PSS\\/PTZ-TPA or Spiro-MeOTAD\\/Au. The current J\u2013V curves of the devices were recorded using a Keithley 2400 source. Hole mobilities were calculated using the Mott\u2013Gurney law by fitting eqn (1), where J is the current density, \u03b50 is the permittivity of free space (8.85 \u00d7 10\u221212 F m\u22121), \u03b5 is the relative permittivity of the material (approaching 3 for organic semiconductors), \u03bc is the hole mobility, V is the applied voltage, and d is the thickness of the active layer, respectively.\n\nPSCs were fabricated with the following structure: FTO\\/SnO2\\/PCBM\\/perovskite\\/PTZ-TPA\\/Au on patterned FTO glass. The FTO glass (with a sheet resistance of 20 \u03a9 \u25a1\u22121, PV Tech, China) substrates were pre-cleaned using an ultrasonic bath of chlorobenzene and acetone followed by a treatment in an ultraviolet-ozone chamber (Novascan Company, USA) for 15 min. The SnO2 electron transport layer was applied following a previously reported procedure. SnCl2\u00b72H2O in ethanol was used as a precursor solution (0.1 M). The precursor solution was spin-coated onto the substrate at a speed of 3000 rpm for 30 s and then the films were annealed under an ambient atmosphere at 180 \u00b0C for 1 h. A thin layer of PCBM (10 nm) was prepared on the FTO\\/SnO2 surface at a speed of 2000 rpm and annealed at 100 \u00b0C for 10 min. The PCBM solutions were prepared by dissolving 15 mg PCBM in 1 mL chlorobenzene. The perovskite (CH3NH3PbI3) layer (\u223c320 nm) was then fabricated on the SnO2 film. The film was annealed at 90 \u00b0C for 15 min. The hole-transporting materials PTZ-TPA (41 nm) were deposited by spin coating at 4000 rpm for 30 s from a chlorobenzene solution. The thickness of the photosensitive layer was measured using an Ambios Technology (USA) XP-2 profilometer. Finally, a 100 nm-thick Au film was deposited by thermal evaporation (Mbraun MB200) as the cathode. The active area (0.11 cm2) of the devices was determined by the overlap of FTO and the gold electrode. The current density\u2013voltage (J\u2013V) characteristics of the devices were measured with a computer-controlled Keithley (Zolix ss150 Solar Simulator) 236 source meter. The light source was a xenon lamp coupled with an AM1.5 solar spectrum filter; the optical power at the sample was 100 mW cm\u22122. The incident photon-to-current conversion efficiency (IPCE) spectra were recorded using a solar cell quantum efficiency\\/external quantum efficiency measurement system (Zolix Solar cell scan 100) model SR830 DSP lock-in amplifier coupled with a WDG3 monochromator and a 500 W xenon lamp.\n\n",
"An aqueous dispersion of PEDOT:PSS (1.6 wt%, from H.C. Stark Baytron P, AI 4083) was obtained from Heraeus Co. Fullerene C60 was purchased from Solenne B. V., Netherlands. PbI2, PbBr2 (99.99%), CH(NH2)2CH3COO, HI(aq.), HBr(aq.) and BCP (2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline) were purchased from Aldrich Co. All materials were used as received except when specified. ITO-covered glass substrates were purchased from Ruilong Optoelectronic Co., Taiwan with photolithographic patterns designed by us. CH3NH3I, CH3NH3Br and CH(NH2)2I were synthesized from CH3NH2(aq.), CH(NH2)2CH3COO, HI(aq.) and HBr(aq.) with methods similar to those reported in the literature. GIXRD data were collected in the 2\u03b8 range 5\u00b0\u201370\u00b0 on a Bruker powder diffractometer (D8 Discover) using Cu K\u03b11 radiation equipped with a 2D detector. The band gaps and Urbach energies of the perovskite films were obtained from their UV\\/Vis absorption spectra, which were recorded with a Hitachi U-4100 spectrometer. Scanning electron microscopy (SEM) images were taken with a Hitachi S-800 microscope at 10 kV. Samples for the SEM study were mounted on a metal stub with a piece of conducting tape and then coated with a thin layer of platinum film to avoid charging. The thickness of the films was measured from the cross-section SEM images. Nanosecond time-resolved photoluminescence (TR-PL) spectra were conducted using the time correlated single-photon counting (TCSPC) technique (UniRAM, Protrustech) along with the instrument response function of a 150 ps pulse duration and repetition rate of 20 MHz. The excitation wavelength was 405 nm. To prevent laser-induced thermal effects, the diameter of the spot size on the sample was increased to 50 \u03bcm, and the excitation power was reduced to 0.1 mW. The spectra were taken with the perovskite film deposited on glass to eliminate the effects from the PEDOT:PSS hole transporter.\n\nThe MAPbI3 precursor solution (1.0 M) was prepared by adding equal moles of MAI and PbI2 to the anhydrous \u03b3-butyrolactone (GBL)\\/dimethylsulfoxide mixture (DMSO) mixed solvent (volume ratio: 1:1). The MA1\u2212xFAxPbI3 precursor solutions were made by replacing various amounts (0.1 mole, 0.2 mole, 0.3 mole and 0.4 mole, respectively) of MAI with FAI in the 1.0 M precursor solution. MA1\u2212xFAxPbI3\u2212yBry precursor solutions (without PbBr2) were formed when various amounts (0.15 mole, 0.3 mole and 0.45 mole, respectively) of MAI were replaced with MABr. The concentration (1.0 M) of all precursor solutions was the same. The precursor solutions composed of PbI2, PbBr2, MAI and FAI (as used by Jenet al.) in the GBL\\/DMSO (v\\/v: 1\\/1) mixed solvent with the exact same atomic stoichiometries as those using MAI, FAI, MABr and PbI2 as the starting materials were also prepared to study the effect of the starting materials on the photovoltaic performance of the resulting spin-coated films.\n\nPEDOT:PSS was spin-coated on top of cleaned, preheated ITO\\/glass at 5000 rpm for 30 s to form a hole-transporting layer (HTL) from its aqueous solution (1.6 wt%, AI 4083). After thermal annealing at 140 \u00b0C for 10 min in air, in a glove box, the perovskite layer was deposited on top of the PEDOT:PSS film using one-step spin-coating combined with the anti-solvent washing method (1000 rpm for 10 s, 5000 rpm for 15 s, and in the last 5 s, toluene (100 \u03bcl) was dropped on the film) to form a densely packed, fully-covered perovskite film. The perovskite film was thermal annealed (two-step) at 60 \u00b0C for 30 s, 100 \u00b0C for 30 s, and then 50 nm C60, 5 nm BCP and 100 nm Ag films were sequentially deposited on the perovskite to be the electron transporting layer (ETL), buffer layer and cathode electrode, respectively, using a high-vacuum thermal evaporator. The cells have an architecture of Glass\\/ITO\\/PEDOT:PSS\\/MA1\u2212xFAxPbI3\u2212yBry\\/C60\\/BCP\\/Ag with an active area of 0.2 cm \u00d7 0.5 cm. The current density\u2013voltage (J\u2013V) curves were recorded using a Keithley 2400 source-measurement unit under a simulated AM 1.5G sun light at an intensity of 100 mW cm\u22122 with a mask on the cell. The intensity of the simulated sunlight was calibrated using an NREL-certified Si solar cell (Oriel, 91150 V) with a KG-5 band pass color filter. The external quantum efficiency (EQE) or incident photo-to-current conversion efficiency (IPCE) was measured in air after sealing the device with a silica sealant and measuring immediately. A chopper and lock-in amplifier were used for the phase sensitive detection with the QE-R3011 measurement system (Enlitech Inc., Taiwan). The determination of the photovoltaic parameters and calibration of all the measuring facilities were the same as that reported previously.\n\n",
"Cesium carbonate, lead iodide, diphenylphosphinic acid (DPPA), oleylamine (OLA), oleic acid (OA), benzyl ether (BE), octadecene (ODE), toluene, ethanol, nickel oxide nanopowder, dimethylformamide (DMF), hydrochloric acid, zinc powder from Sigma Aldrich and TiO2 paste from Solaronix were of analytical grade and used as purchased.\n\nThe typical synthesis was done by placing 0.2 mmol PbI2 in 5 mL ODE, 0.5 mL OA and 0.5 mL OLA stirred in a 25 mL 3-necked flask. The flask content was degassed at 80 \u00b0C for 30 min. Under a nitrogen flow, the temperature was raised to 150 \u00b0C where 0.5 mL of Cs-OA (0.42 g Cs2CO3 dissolved in 8 mL at 150 \u00b0C) was swiftly injected. After 10 s, the flask was quickly cooled down to room temperature in a cold water bath. The nanocrystals (NCs) were directly washed via centrifugation at 4500 rpm for 10 minutes followed by redispersion in toluene.\n\n2.3.1. OLA\u2013OA addition by hot injection. Modification of OLA\u2013OA addition was done using the same template as per the conventional approach. OLA and OA were added after drying PbI2 in ODE at 120 \u00b0C for 1 hour. After all the PbI3 had dissolved under a nitrogen flow, the temperature was raised to 150 \u00b0C. Cs-oleate (0.5 mL) as prepared above was quickly injected and the remaining steps followed those for conventional synthesis.\n2.3.2. ODE and OA replacements. The solvents and ligands were changed from those used in conventional synthesis. ODE and OLA were replaced by toluene and benzene ether (BE) when the effect of other ligands such as DPPA was studied. Since DPPA is solid, the use of specific solvents capable of dissolving DPPA and the precursors is required. Nevertheless, the same protocol as that for the conventional approach was followed.\n\nFourier transform infrared (FTIR) spectroscopy was done using a Nicolet 1550 FT-IR spectrometer with a diamond crystal. UV-vis spectroscopy was done using a Cary 50, and the photoluminescence was studied on a Cary Eclipse with an excitation wavelength of 400 nm. The morphology of the synthesized nanoparticles was assessed using an FEI Tecnai T12 transmission electron microscope. The crystalline phase of the samples was determined using a PANalytical Empyrean X-ray diffractometer equipped with a Cu LFF HRDK40 X-ray tube.\n\nFTO-coated glass substrates were etched by sprinkling zinc powder on the surface followed by a few drops of HCl (2 M) to obtain the required electrode pattern. The substrates were sequentially sonicated in liquid detergent, distilled water, 2-propanol, acetone and ethanol for 10 min, respectively. Solaronix TiO2 paste was deposited onto the FTO coated substrate followed by sintering at 450 for 30 min. A CsPbI3 solution (5 mg mL\u22121) was spin-coated on TiO2 at 1000 rpm for 30 s and then quickly baked at 100 \u00b0C for about 1 min. This cycle was repeated until the active layer completely covered TiO2. The hole transporting layer was made by 3 cycles of spin-coating with NiO solution in dimethylformamide (0.5 M) onto the active layer at 1000 rpm for 15 s. Gold film was then deposited using a shadow mask via a sputter coater to a thickness of 50 nm. A device made of substrate-FTO-TiO2-CsPbI3\\/NiO-Au with a pattern area of 0.06 cm2 was fabricated. Contacts between FTO and gold were connected to the current\u2013voltage measurement kit and the current characteristics were collected using a solar simulator set at 100 mW cm\u22122 and under standard AM 1.5 conditions.\n\n",
"Methylammonium iodide (MAI) was provided by the Functional Phosphor Bank at Pukyong National University. If not stated otherwise, all chemicals were purchased from Aldrich. A 1.2 M perovskite precursor solution was prepared by dissolving equimolar PbI2 and MAI in a mixture of dimethyl sulfoxide (DMSO, 99.9%) and N,N-dimethylformamide (DMF, 99.8%) with the volume ratio as 1:9. The solution was stirred at 70 \u00b0C overnight and filtered using 0.45 \u03bcm nylon filters before use.\n\nThe solar cells were fabricated using the configuration of glass\\/indium tin oxide (ITO)\\/poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS)\\/MAPbI3\\/phenyl-C61-butyric acid methyl ester (PC61BM)\\/Al. The glass\\/ITO substrates were cleaned with water, ethanol and acetone in an ultrasonic bath for 15 min in sequence, and subsequently treated in a UV-ozone cleaner for 15 min. A PEDOT:PSS (Baytron PVP Al 4083) layer of 50 nm thickness was fabricated by firstly spin coating PEDOT:PSS onto the substrates at 4500 rpm for 40 s and then annealing it at 150 \u00b0C for 20 min. Then, the substrates were transferred into a N2-filled glovebox. The perovskite precursor solution was spin-coated onto the ITO\\/PEDOT:PSS layer at 5000 rpm for 10 s. Antisolvent treatment was performed according to our reported study. Then, the two as-cast precursor films were placed together face to face, and then annealed at 100 \u00b0C for 10 min, meanwhile preheat balance weight for applied pressure was put on the top substrate. To apply different pressures, we simply used different balances with different weights on the top substrate. After growth completes, the substrates with perovskite films were physically separated for further use. For comparison, the as-cast precursor film was directly placed on a hot plate at 100 \u00b0C for 10 min, which afforded the reference film. Finally, PC61BM (20 mg mL\u22121 in chlorobenzene) was deposited by spin coating at 1500 rpm for 30 s, forming an 80 nm transporting layer. Al electrodes with a thickness of 100 nm were finally evaporated under high vacuum (<2 \u00d7 10\u22126 Torr) through a shadow mask. The device area is defined as 0.04 cm2.\n\nX-ray diffraction (XRD) experiments were performed by using a Philips X-ray diffractometer with Cu K\u03b1 radiation. The surface morphologies of the perovskite films were obtained by SEM (S-2700, Hitachi, Japan). The UV-Vis absorption spectra of the perovskite films were collected on a Varian 5E UV\\/vis\\/NIR spectrophotometer. Photocurrent density\u2013voltage (J\u2013V) curves were obtained under AM 1.5 G irradiation (100 mW cm\u22122) with a solar simulator and a Keithley 2400 source meter. The light intensity was adjusted using a calibrated Si solar cell. External quantum efficiency (EQE) was measured in direct current (dc) mode, where a xenon lamp was used as a light source for generating a monochromatic beam.\n\n",
"PEDOT:PSS was obtained from Heraeus (Clevios P VP. Al 4083). The lead iodide (PbI2, beads, 99.999% trace metals basis) was purchased from Sigma Aldrich and methylammonium iodide (MAI, MS101000-10) was purchased from Dyesol Pty Ltd. All commercial products were used as received.\n\nThe small area (0.2 cm2) devices were fabricated on glass substrates (2.5 cm \u00d7 2.5 cm) with a pre-patterned ITO layer (Xinyan, \u223c18 \u03a9 sq\u22121). The electrodes were cleaned using Alconox (detergent) solution and a soft cloth before being sonicated in sequence with Alconox, de-ionized water, acetone and 2-propanol for 10 min each, and then dried under a nitrogen flow. For the large area devices 6 cm \u00d7 6 cm glass substrates with an ITO layer (Kintec, \u223c13 \u03a9 sq\u22121) were patterned by photolithography and etched with 5 M hydrochloric acid. The electrodes were cleaned using Alconox solution and a soft cloth before being sonicated in sequence with Alconox, de-ionized water, acetone and 2-propanol for 10 min each, and then dried under a nitrogen flow. For the large area devices with metal grids, 750 nm thick silver, gold or aluminum lines (width 550 \u00b1 50 \u03bcm, with the pitch between the lines being dependent on the number of lines) were thermally evaporated through a shadow mask at a vacuum of 10\u22126 mbar. The substrates with the aluminum grid were then exposed to a UV-ozone plasma (MBraun, MB UV-O3) for 15 min to grow the oxide layer. Each of the substrates were coated with a 30 \u00b1 5 nm PEDOT:PSS layer by spin-coating at 5000 rpm for 30 s before being dried on a hot plate at 170 \u00b0C for 10 min. All the substrates were then transferred into a nitrogen filled glove box for device fabrication (O2 < 5 ppm, H2O < 5 ppm). CH3NH3PbI3 thin films were spin-coated as per the method reported by Jeon et al. 1.2 M PbI2 and MAI (e.g., 553 mg PbI2 and 191 mg MAI in 1 mL of solvent) were dissolved in a mixed solvent of \u03b3-butyrolactone (GBL) and dimethyl sulfoxide (DMSO) (7:3 v\\/v) with stirring and heating at 60 \u00b0C for 2 h. The solution was then dispensed onto the substrate until it was fully covered and spin-coated at 3000 rpm. After 42 s 1.7 mL of toluene was dispensed onto the middle of the spinning organohalide perovskite film. After a further 38 s of spinning at 3000 rpm the spin speed was increased to 5000 rpm for 20 s to dry the film. The substrates were then further dried on a hot plate at 100 \u00b0C to fully convert the film to the organohalide perovskite. In the next step a 10 mg mL\u22121 PC60BM in toluene solution was spin-coated onto the CH3NH3PbI3 layer at a spin speed of 1000 rpm for 20 s. The devices were heated on a hot plate at 70 \u00b0C for 10 min. Finally, 1 nm of LiF and 200 nm of Ag were deposited by thermal evaporation under a 10\u22126 mbar vacuum with a shadow mask to complete the device.\n\nThe morphology of the organohalide perovskite films and the cross-sectional structure of the solar cells were measured using a Hitachi SU3500 scanning electron microscopy (SEM) and a Jeol JSM-7100F field-emission scanning electron microscopy (FESEM) (Jeol JSM-7100F). The X-ray photoelectron spectroscopy (XPS) data were collected on a Kratos AXIS Ultra with a monochromatic Al X-ray source at 150 W and analyzed with CasaXPS software. The water contact angle of the grid lines were measured by a PSS OCA20 optical contact-measuring system. For the thickness mapping a SCI FilmTek 2000M spectroscopic reflectometer was used.\n\nCurrent density\u2013voltage (JV) characteristics were acquired in a nitrogen filled glovebox (O2 < 1 ppm, H2O < 1 ppm) using a Keithley 2400 Source Measure Unit and Agilent B1500A semiconductor analyzer. The simulated Air Mass 1.5 Global (AM 1.5 G) illumination was provided by an Abet Sun 2000 Solar Simulator. The light intensity used throughout was \u223c1000 W m\u22122 (the exact number being used for efficiency calculations) as determined by an NREL-calibrated silicon reference cell with a KG5 filter. For the large area devices (25 cm2) the JV curves were measured using an Agilent B1500A semiconductor analyzer with a 4-wire configuration to eliminate the effect of the cable resistances and SMU internal impedance in the measurement circuit. The reason for this is that for the large area devices the current flowing in the circuit was much higher than for the small area devices resulting in a larger voltage drop over the cable resistance and SMU impedance, and thus the four-wire configuration compensates for the voltage drop. For the 0.2 cm2 devices 10 samples and for the 25 cm2 devices three samples were fabricated and tested. EQEs were measured with a QEX7 setup from PV Measurements Inc., using a calibrated photodiode. The area of the focused beam was approximately 0.15 cm2. The white light short circuit current and integrated small perturbation EQE currents were determined to be within 10% of each other as a final validation of the measurement protocols.\n\n",
"2.1.1. Materials. An aqueous dispersion of PEDOT:PSS (AI 4083) was obtained from Heraeus Co. Fullerene derivatives (PC61BM (99.8%)) were purchased from Nano-C Co. TOPD, bis(2,4-pentanedionato)molybdenum(VI) dioxide (MoO2(acac)2) and PbI2 (99.999%) were purchased from Alfa Aesar. All these commercially available materials were used as received without further purification.\n2.1.2. Synthesis of CH3NH3I. CH3NH3I was synthesized through the reaction of 28.7 mL methylamine (40 wt% in methanol, Aladdin) and 29.8 mL hydroiodic acid (57 wt% in water, Aladdin) under nitrogen atmosphere in 250 mL round-bottom flask in an ice bath for 2 h with stirring. The crystals of methylammonium iodide (CH3NH3I) were collected using a rotary evaporator at 50 \u00b0C for 2 h to remove the solvent. The product was dissolved in ethanol, followed by re-crystallization by diethyl ether. The crystals were filtered and washed three times with diethyl ether. At last, the solid was dried at 60 \u00b0C in vacuum oven overnight. The detailed process is shown in .\n\nITO glasses (AGC, 11-8, 7 \u03a9 sq\u22121) were patterned by laser cutting and ultrasonically cleaned with detergent, deionized water, acetone and isopropanol for 20 min, sequentially, followed by plasma cleaning for 20 min prior to use. 5 mg mL\u22121 of MoO2(acac)2 isopropanol solution was spin-coated at 4000 rpm for 30 s on the precleaned ITO glass, and then baked in air at 150 \u00b0C for 10 min to prepared s-MoOx film, followed by plasma cleaning for 1 min. Subsequently, PEDOT:PSS aqueous solution filtered through a 0.22 \u03bcm filter was spin-coated at 4000 rpm for 30 s on the s-MoOx film, and then baked at 120 \u00b0C in air for 15 min. Then the ITO\\/s-MoOx\\/PEDOT:PSS substrate was transferred to a nitrogen-filled glove-box for the perovskite film deposition. 461 mg of PbI2, 159 mg of CH3NH3I was dissolved in a mixed solvent of DMF and DMSO (7:3, v\\/v) at 60 \u00b0C with stirring for 12 h to prepare perovskite precursor. 40 \u03bcL completely dissolved perovskite precursor solution was spin-coated on the PEDOT:PSS layer at 500 rpm for 3 s, followed by 4000 rpm for 30 s. 240 \u03bcL of chlorobenzene was quickly dripped on the rotating substrate at the beginning of 8\u201312 s in the second spin coating step. The substrate was immediately dried on a hot plate at 100 \u00b0C for 10 min and obtained a dense CH3NH3PbI3 film. After that, 20 mg mL\u22121 of PCBM solution in chlorobenzene was spin-coated at 1000 rpm for 20 s on the perovskite absorber layer. The TOPD buffer layer was prepared by spin-coating a 3 mg mL\u22121 TOPD isopropanol solution on the PCBM at 4000 rpm for 30 s and then stays in glove box for 24 hours for solvent annealing. The thickness of the TOPD layer was about 10 nm. Finally, Ag electrode was deposited by using thermal evaporator at a constant evaporation rate of 1 \u00c5 s\u22121.\n\nScanning electron microscope (SEM) images were obtained by using FE-SEM (ZEISSUltra55). Transmittance spectra were recorded with an integrating sphere system (Ocean Optics, USA) in the 400\u2013900 nm range. X-ray diffraction (XRD) analysis was performed on a PANalytical X'Pert PRO diffractometer with the Cu-K radiation at a scan rate of 4\u00b0 min\u22121. Steady-state PL spectra were measured using an excitation wavelength of 467 nm in an HORIBAfluorolog3. TRPL measured by Time Correlated Single Photon Counting (TCSPC, picoharp300) with a femto second laser source. J\u2013V curves measurements were carried out using Keithley 2400 at room temperature under AM1.5G illuminations (1000 W m\u22122) from a solar simulator (Newport, 91160), which was calibrated using a standard silicon solar cell device by the NREL. The incident photon to converted current efficiency (IPCE) spectra was measured from 300\u2013850 nm using a Xe source (Newport, 66902). The light intensity at each wavelength was calibrated with a standard single-crystal Si photovoltaic cell. The IPCE measurement was performed under ambient atmosphere at room temperature. EIS was measured with a CHI6601 Electrochemical Workstation with an AC signal of 200 mV in the frequency range of 0.1 Hz to 1 MHz.\n\n",
"Fluorine doped tin oxide (FTO) coated glasses (1.5 cm x 1.5 cm) were etched by using hydrochloric acid and zinc powder to obtain two separated the electrodes. The wet-etched FTO glasses were cleaned ultrasonically in detergent solution, acetone, isopropyl alcohol for 15 min sequentially and then rinsed with deionized water for 15 min. Clean substrates were dried with nitrogen gun and subsequently treated with oxygen plasma for 5 min to eliminate organic traces. Onto cleaned FTO glasses, thin c-TiO2 layer was spin coated by using solution of titanium (IV) isopropoxide (99.9%, Sigma-Aldrich, as received) and acetyl acetone (99.5%, Sigma-Aldrich) in absolute ethanol at 1500 rpm for 20 s, followed at 2000 rpm for 20 s. Before drying, the coated substrates were sintered 450\u00b0 C for 30 min to form a compact n-type layer of TiO2 in air.\nThe SAM modified substrate were fabricated by a simple method, which can be seen in Fig. 2 . Firstly, 1 mM of SAM solutions were prepared by solving 1-OMe, 2-OMe and 3-OMe in dimethyl sulfoxide (DMSO). c-TiO2 coated substrates were immersed in SAM solutions for overnight to perform covalently bonding. Then, substrates were removed from solutions and rinsed to eliminate physically absorbed molecules with DMSO, acetone and DMSO, respectively. The perovskite absorber layer and hole transport layer (HTL) was deposited under N2 atmosphere in glovebox onto SAM-modified and non-modified c-TiO2 coated FTO. MAPbI3 pre-mixed perovskite solution was prepared by mixing 1.54 mol of CH3NH3I (Dyesol) and 1.23 mol of PbI2 (99.999%, Alfa Aesar,) in 2.5 mL \u0263-butyrolactone (GBL, anhydrous, 99.9%, Sigma Aldrich) and stirred at room temperature for overnight. 70 \u03bcL perovskite solution was deposited by spin-coating at 4000 rpm for 50 s and 70 \u03bcL toluene was dropped rapidly in one-shot at last 35 s of spinning substrate to obtain a uniform and flat intermediate-phase film. Then perovskite coated substrate were annealed at 85\u00b0 C for 15 min. The dopant free hole transporter material P3HT solution was prepared by dissolving 20 mg of poly(3-hexylthiophene-2,5-diyl) in 1 mL of chlorobenzene and mixed at 70\u00b0 C for overnight. Prepared solution was spin-coated at 1500 rpm for 15 s and at 2000 rpm for 15 s. Finally, 10 nm of MoO3 and 100 nm of Ag were thermally evaporated on top of the HTM layer, respectively.\n\nThe structural and morphological analyses of as-prepared films were carried out by contact angle goniometer (Kruss Easy Drop), X-ray diffraction (XRD, Bruker D8 Advance), scanning electron microscope (SEM, Zeiss Evo). The optical properties were characterized by ultraviolet-visible (UV\u2013vis) absorption spectroscopy (Biochrom Libra S22 spectrometer). The X-ray Photoelectron Spectroscopy (XPS) results were recorded by SPECS EA 300 equipped with Al monochromatic anode. Atomic force microscope (AFM) analyses were performed by using NT-MDT AFM NTEGRA Solaris in \u201ctapping\u201d mode and work function measurements of SAM modified and non-modified substrates were carried out in Kelvin Probe mode. Bruker DektakXT surface profilometer was used to measure thin film thicknesses. The photovoltaic J\u2013V characteristics of as-fabricated perovskite solar cells without any encapsulation were tested under N2 ambient in glovebox using Keithley 2400 source meter. AM1.5 light source (Atlas) was used as solar simulator. The external quantum efficiencies were recorded as a function of wavelength from 350 nm to 800 nm under N2 by using a monochromatic light from Xenon-lamp connected to EG&G 7260 DSP Lock-in amplifier to measure the photocurrent response.\n\n",
"CH3NH3I (Dyesoltimo), PbI2 (99.99%, TCI Co., Ltd.), \u03b3- butyrolactone (GBL, Sigma Aldrich), and dimethyl sulfoxide (DMSO, Junsei) were used to generate the CH3NH3PbI3 (MAPbI3) solution. The hole transport layer of PEDOT:PSS (AI4083 was supplied by the ECS group) and the electron transport layer of 6,6-phenyl-C71 butyric acid methyl ester (PC71BM)\\/TiOx (precursor: Titanium(VI) isopropoxide, Sigma Aldrich) were used for an efficient structure. 1-hydroxycyclohexyl phenyl ketone (HCPK, Aldrich) and aliphatic urethane diacrylate oligomer (EB 9270, ENTIS), and perfluoropolyether (PFPE, Aldrich) were used for the synthesis of the modified (hydrophobic) polyurethane acrylate (PUA) mold films. The modified PUA film of relatively hydrophobic property was fabricated using a method reported previously [33].\n\nITO glass substrates were cleaned using dishwasher detergent, and ultrasonicated under deionized water, acetone, and isopropanol sequentially for 20\u202fmin each. To compare between transfer printing and spin-coating, the PEDOT:PSS was diluted in methanol at a 1:1\u202fvol ratio, and coated onto the UVO-treated PFPE-PUA and ITO, respectively, at 3500\u202frpm for 60\u202fs with a thickness of 30\u202fnm. Subsequently, the PEDOT:PSS layer was transferred from PFPE-PUA to the ITO surface under 95\u202f\u00b0C and uniform pressure. The PEDOT:PSS-deposited substrates were annealed on a hot plate at 140\u202f\u00b0C for 10\u202fmin, to form a thin film with a thickness of 30\u202fnm. The MAPbI3 solution was composed of CH3NH3I and PbI2 (1.06:1 mol.%) in GBL and DMSO (7:3\u202fvol ratio), with a molar concentration of 1.4\u202fmol\\/L at room temperature for 12\u202fh. To generate the perovskite film, a solution of MAPbI3 was spun on the PEDOT:PSS film at 1000\u202frpm for 30\u202fs, and subsequently 5000\u202frpm for 30\u202fs with the additional treatment of toluene. Following that, the substrates were placed on a hot plate at 100\u202f\u00b0C for 5\u202fmin, to form the crystallized MAPbI3 film with a thickness of 300\u202fnm. To fabricate PC71BM with a thickness of 30\u202fnm, the PC71BM solution was dissolved in chlorobenzene with a concentration of 20\u202fmg\\/mL, and spin-coated onto the surface of MAPbI3 at 2000\u202frpm for 40\u202fs. Subsequently, the TiOx layer with a thickness of \u223c10\u202fnm was formed at 5000\u202frpm for 40\u202fs, using a molar concentration of 25\u202fmmol\\/L. Finally, an Al cathode was deposited thermally under 1.9\u202f\u00d7\u202f10\u22126\u202fTorr with a thickness of 100\u202fnm by thermal evaporation.\n\nThe surface morphology and roughness of several thin films were observed by atomic force microscope (AFM) in the noncontact mode (Park NX10), and field emission scanning electron microscopy (FE-SEM) (SIGMA model from Carl Zeiss, Inc.) at 5\u202fkV. The contact angles of water droplets on the mold film and PEDOT:PSS thin film were measured using a contact angle analyzer (SEO, Phoenix 300 THOUCH). The electrical performances of the PSCs were measured under a solar simulator (Peccell Technologies, Inc., PEC-L01) with air mass 1.5 global (AM 1.5 G) at an intensity of 100\u202fmW\\/cm2, which was calibrated by a silicon reference cell. The current-density\u2013voltage characteristics of the PSCs were measured using an electrical measurement system (ZIVE SP1). The EQE was measured after power calibration (ABET Technologies, Inc., LS150) with a monochromator (Dongwoo Optron Co. Ltd., MonoRa-500i). The crystallinity of the perovskite thin film was analyzed by XRD spectra (Bruker-AXS, New D8-Advance). The X-ray photoelectron spectra (XPS) was recorded with a K-Alpha\u202f+\u202fspectrometer (ThermoFisher Scientific). The PL spectra were measured by Raman microscopy (Xperam200 (Nanobase Inc.)). The laser wavelength was 642\u202fnm, and the power was 0.3 mW for each device. The magnification of the object lens was 40\u00d7. We calculated the average of ten datasets of the Raman spectra in the same position for each sample.\n\n",
"Device Fabrication: The ITO-coated glass substrates (sheet resistance: 6.4\u202f\u03a9 sq\u20131) were cleaned ultrasonically with abstergent aqueous solution, deionized water, acetone, and isopropyl alcohol for 20\u202fmin, and then dried under a stream of N2. The substrates were then cleaned with air plasma for 10\u202fmin. A NiOx film (ca. 20\u202fnm) was prepared by spin-coating a solution containing the NiOx precursor [nickel(II) acetylacetonate (129\u202fmg) dissolved in EtOH (5\u202fmL) containing HCl (38\u202fwt%, 50\u202f\u03bcL)]. The NiOx-coated substrates were then baked at various temperature for various periods (min) in air [44]. The MAPbI3 precursor solutions (with or without 3\u202fwt% urea) were prepared by dissolving 1.2\u202fM PbI2 and MAI (molar ratio, 1:1) in anhydrous DMF\\/DMSO (4:1). The solution was stirred at 60\u202f\u00b0C for 2\u202fh in an Ar-filled glove box. The perovskite precursor solutions were spin-coated on the NiOx-coated substrates in two steps (step 1: 2000\u202frpm for 10\u202fs; step 2: 4000\u202frpm for 20\u202fs), and then toluene (100\u202f\u03bcL) was applied rapidly to the substrates to induce fast crystallization. Finally, the samples were annealed at 100\u202f\u00b0C for 10\u202fmin to complete the transformation to the perovskite [53]. PC61BM (20\u202fmg\u202fmL\u22121 in anhydrous chlorobenzene) was deposited; following the deposition of BCP (2\u202fmg\u202fmL\u22121 in IPA), spin-coating was performed at 6000\u202frpm for 30\u202fs. Finally, the device was completed through the evaporation of Ag or Au contact electrodes (100\u202fnm) at a vacuum level of 10\u20137 Pa through a shadow mask. The active area of this electrode was fixed at 10\u202fmm2.\n\nThe cell performance was measured inside a glove box. The current\u2013voltage (I\u2013V) properties of the devices were measured using a computer-controlled Keithley 2400 source measurement unit (SMU) and an Enlitech simulator (AAA Class Solar Simulators) under AM 1.5 illumination (1000\u202fW\u202fm\u22122). The illumination intensity was calibrated using a standard Si reference cell and a KG-5 filter. EQEs were measured using an Enlitech QE-R spectral response measurement system to calibrate the current densities of the devices. The morphologies of the perovskites were analyzed through FE-SEM (JEOL JSM 6701F). Grazing-incidence wide-angle X-ray spectroscopy (GIWAXS) was performed using a Philips Panalytical-x\u2019PertPROMRD instrument; the incident beam angle was above the critical angle (ca. 0.5\u00b0). TRPL spectra were recorded using a time-correlated single photon counting spectrometer (WELLS-001 FX, DongWoo Optron). The pulse laser had a wavelength of 440\u202fnm and an average power of 1 mW; it was operated with a duration of excitation of 2\u202f\u03bcs. XPS was performed using a ULVAC-PHI PHI 5000 Versaprobe II spectrometer and a monochromatic Al K\u03b1 source. WFs were calculated using an incident light energy of 21.2\u202feV [He(I) emission]. The samples were biased at \u20135 V dc to drive low-energy secondary electrons into the detector.\n\n",
"Hydrochloric acid (HCl; 37% AR.), chlorobenzene (AR.) and N,N-Dimethylformamide (DMF; AR.) were obtained from RCI Labscan. Isopropanol (anhydrous, \u226599.5%), lead (II) iodide (PbI2; 99%), were obtained from Sigma-Aldrich. PEDOT:PSS and PC60BM (PCBM; 99.0%) were obtained from Ossila. Methylammonium iodide (MAI; CH3NH3I) was obtained from Dyesol. All the materials were directly used without further purification.\n\nPerovskite solar cells based on p-i-n heterojunction structure of FTO\\/PEDOT:PSS\\/CH3NH3PbI3\\/PCBM\\/Ag were studied. FTO substrate was patterned by an equal volumetric mixtures of HCl:deionized (DI) water with Zn metal. The patterned FTO was cleaned under sonicator with detergent, DI water, acetone and isopropanol for 15\u00a0min each, respectively, and dried with flowing N2. A hole transport materials (HTMs) was prepared from a mixtures of PEDOT:PSS and methanol with a volumetric ratio of 1:2, respectively. The mixed solution was sonicated for 30\u00a0min in ambient condition. The PEDOT:PSS solution was spin-coated on the patterned FTO at 3000\u00a0rpm for 60\u00a0s. After the spin-coating, the PEDOT:PSS-coated FTO was annealed at 150\u00a0\u00b0C for 15\u00a0min, cooling down to room temperature and transfer to a low relative humidity (<20%) grove box. CH3NH3PbI3 was formed using two-step spin-coating deposition process. For PbI2 layer deposition, PbI2 solution was prepared by dissolving 1\u00a0M PbI2 in DMF. The solution was stirred at 70\u00a0\u00b0C. Before the deposition, the PEDOT:PSS films was pre-heated at 70\u00a0\u00b0C for 15\u00a0min. Next, 120\u00a0\u03bcl of the PbI2 solution was spin-coated on the PEDOT:PSS films at 3000\u00a0rpm for 30\u00a0s, and immediately annealed at 70\u00a0\u00b0C for 15\u00a0min. After cooling down, 120\u00a0\u03bcl of MAI solution was deposited on the PbI2 films with spin-coating rate of 2000\u00a0rpm for 30\u00a0s and annealed at 100\u00a0\u00b0C for 2\u00a0h under flowing N2 gas to form CH3NH3PbI3 films. The MAI solution was prepared by dissolving 50\u00a0mg\\/ml MAI in isopropanol and maintained by stirring at room temperature. For PCBM preparation, PCBM solution was prepared by dissolving PCBM in chlorobenzene with concentration of 20, 30, 40 and 50\u00a0mg\\/ml. Two sets of PCBM solution was separated stirring at room temperature (non-heat) and 70\u00a0\u00b0C (pre-heat) for 12\u00a0h. The non- and pre-heat PCBM solutions were deposited by spin-coating on the CH3NH3PbI3 films at 2000\u00a0rpm for 30\u00a0s. Finally, the Ag back contact was deposited on the PCBM layer by thermal evaporation.\nMorphology of deposited films was observed by field emission scanning electron microscopy (FE-SEM, JEOL JSM-6335F) operating at a voltage of 15.0\u00a0kV. Photovoltaic characteristics were measured under standard simulated solar radiation of 100\u00a0mW\\/cm2 (AM1.5).\n\n",
"For polymerization, 0.2 M of pyrrole monomer (C4H5N, 0.67 ml, Sigma\u2013Aldrich, \u2a7e99.5%) was first dissolved in 50 ml of deionized (DI) water and was kept stirring for 30 min at the room temperature. Thereafter, the aqueous ammonium peroxysulphate ((NH4)2S2O8, 0.2 M, Sigma\u2013Aldrich, \u2a7e99.5%) was added drop wise to the reaction mixture, using peristaltic pump. After completion of the reaction, the obtained blue-green color precipitates were centrifuged at \u223c4000 rpm for 10 min. The final product was washed with copious amount of DI water, methanol and dried in vacuum oven at \u223c40 \u00b0C for 24 h [17].\n\nMethylamine (27.86 ml, CH3NH2, 40% in methanol, TCI chemicals) and hydroiodic acid (30 ml of 57 wt% in water, HI, Aldrich, 99%) were used to synthesize methylammonium iodide (CH3NH3I), as reported elsewhere [18]. In brief, the reaction mixture of CH3NH2 and HI was placed in a chiller and maintained at 0 \u00b0C for 4 h to obtain precipitates which were recovered by the evaporation at 50 \u00b0C for 1 h. The final yellow product of CH3NH3I was repeatedly washed with diethyl ether ((C2H5)2O Alfa Aesar, 99% assay) and dried at 60 \u00b0C in vacuum oven for 24 h. For the synthesis of CH3NH3PbI3, an equimolar CH3NH3I, and lead iodide (PbI2, Aldrich, 99%) were dissolved in \u03b3-butyrolactone (C4H6O2, TCI, 99%), and kept at 60 \u00b0C for 12 h.\n\nFor the fabrication, PEDOT:PSS was first spin coated at \u223c2000 rpm for 40 s on cleaned ITO-PET substrate, and annealed at 120 \u00b0C for 10 min. Afterward, the synthesized perovskite (CH3NH3PbI3) solution was coated on annealed PEDOT:PSS\\/ITO-PET thin film through spin coating at the speed of \u223c2000 rpm for 40 s with 0.45 \u03bcm pore PVDF membrane syringe filter (Jet Biofil) at an ambient atmosphere. The obtained thin films were annealed at 100 \u00b0C for 30 min to achieve CH3NH3PbI3\\/PEDOT:PSS\\/ITO-PET. Phenyl-C61-butyric acid methyl ester (PC61BM, 2 wt%) solution in chlorobenzene was coated at \u223c1000 rpm to obtain PC61BM\\/CH3NH3PbI3\\/PEDOT:PSS\\/ITO-PET thin film. PPy solution in m-cresol (15 mg\\/1 ml) with 13.6 \u03bcl Li-bis (trifluoromethanesulfonyl) imide (CF3SO2NLiSO2CF3, Li-TFSI, 28.3 mg\\/1 ml, TCI, >98%) and 6.8 \u03bcl TBP (C9H13N, Aldrich, 96%) as additives was again spin-coated on PC61BM\\/CH3NH3PbI3\\/PEDOT:PSS\\/ITO-PET substrate at \u223c3000 rpm for 30 s, and dried at 100 \u00b0C for 15 min. Finally, Ag contacts (thickness \u223c100 nm) were made by the thermal evaporation to achieve the flexible perovskite solar cell as Ag\\/PPy\\/PC61BM\\/CH3NH3PbI3\\/PEDOT:PSS\\/ITO-PET.\n\nThe atomic force spectroscopy (AFM, Nanoscope IV, Digital Instruments, Santa Barbara, USA) was used to investigate the morphology of PPy\\/PC61BM\\/CH3NH3PbI3\\/ITO-PET and CH3NH3PbI3\\/ITO-PET thin films. The confocal images of PPy\\/PC61BM\\/CH3NH3PbI3\\/ITO-PET and CH3NH3PbI3\\/ITO-PET thin films were characterized by Confocal Laser Scanning Microscope (LSM 510 META, Carl Zeiss, Germany). The crystalline nature and phases of PPy\\/PC61BM\\/CH3NH3PbI3\\/ITO-PET and CH3NH3PbI3\\/ITO-PET thin films were studied by X-ray powder diffraction (XRD, Rigaku, Cu K\u03b1, \u03bb = 1.54178 \u00c5) in the Bragg angle ranging between 10\u00b0 and 60\u00b0 and the optical properties of the deposited thin film were demonstrated by UV\u2013Vis spectrophotometer (JASCO, V-670, Japan). The current density (J)\u2013voltage (V) measurements were performed for elucidating the performance of the flexible perovskite solar cell using computerized digital multimeter (model 2000, Keithley) with a variable load under one sun (1.5 AM at 100 mW\\/cm2). The simulated sunlight was supplied by using metal halide lamp of 1000 W and the light intensity was adjusted to \u223c100 mW\\/cm2 (1.5 AM), using Si photo detector fitted with a Ka-5 filter as a reference (calibrated at NREL, USA). The incident photon-to-current conversion efficiency (IPCE) was carried out by a specially designed IPCE system for solar cell by PV measurements, Inc., USA. Before performing the IPCE measurements, the system was calibrated with a silicon photodiode, using the NIST-calibrated photodiode G425 as standard. The IPCE results of the flexible perovskite solar cell were collected as a function of wavelength from \u223c400 to 800 nm using 75 W Xe lamp as a light source for generating monochromatic beam at a low chopping frequency. The charge collection efficiency and photoelectron density were revealed by using intensity-modulated photocurrent spectroscopy (IMPS) and intensity-modulated photovoltage spectroscopy (IMVS) using IVIUM technologies (CompactStat.e20250, USA).\n\n",
"MAI (Methyl ammonium iodide, 99.99%), PbI2 (99.9985%) were purchased and used as is to make precursors for MAPbI3 perovskites. DMF (Dimethylformamide, 99.5%), DMSO (Dimethyl sulfoxide, 99.8%), CBZ (chlorobenzene, mono, >\u202f99.5%) were employed as main solvents and\\/or anti-solvents. For charge transport materials, poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT: PSS, PVP AI 4083) as a hole transport layer (HTL) and Phenyl-C61-butyric acid methyl ester (PCBM, 99.5%, Nano-C) as an electron transport
gitextract_8y65jmp9/ ├── .gitignore ├── 2325_nouns.json ├── LICENSE ├── README.md ├── SII_MDP/ │ ├── README.md │ ├── data/ │ │ ├── README │ │ ├── original_text.json │ │ ├── regression360.json │ │ ├── regression40.json │ │ ├── sii360.json │ │ └── sii40.json │ ├── regression_evaluate.py │ ├── regression_test.py │ ├── sii_evaluate.ipynb │ └── sii_test.py ├── dataset/ │ ├── Crystalline organic-inorganic compounds/ │ │ ├── DukeDB.csv │ │ ├── DukeDB.docx │ │ └── dataset_info_json_intent.json │ ├── ESOL/ │ │ ├── ESOL.csv │ │ ├── ESOL.docx │ │ ├── ESOL.json │ │ └── convert.ipynb │ ├── Emerging PV database/ │ │ ├── EPVDB.csv │ │ ├── EPVDB.docx │ │ └── new_merged_ver123.json │ ├── Experimental thermoelectric properties 2013/ │ │ ├── MRL.csv │ │ ├── MRL.docx │ │ └── MRL_all_raw_data.json │ ├── Magnetic Materials Database/ │ │ ├── MMD.csv │ │ ├── MMD.docx │ │ └── all_info.json │ ├── MoosaviCp/ │ │ ├── MoosaviCp.csv │ │ ├── MoosaviCp.docx │ │ ├── MoosaviCp.json │ │ └── convert.ipynb │ ├── MoosaviDiversity/ │ │ ├── MoosaviDiversity.csv │ │ ├── MoosaviDiversity.docx │ │ ├── MoosaviDiversity.json │ │ └── convert.ipynb │ ├── NagasawaOPV/ │ │ ├── NagasawaOPV.csv │ │ ├── NagasawaOPV.docx │ │ ├── NagasawaOPV.json │ │ ├── NagasawaOPV.xlsx │ │ └── convert.ipynb │ ├── Pei/ │ │ ├── Pei.csv │ │ ├── Pei.docx │ │ ├── convert.ipynb │ │ └── pei.json │ ├── Polar Metals Materials Database/ │ │ ├── MTD.csv │ │ ├── MTD.docx │ │ └── mtd_data.json │ ├── chembl/ │ │ ├── chembl.csv │ │ ├── chembl.docx │ │ ├── chembl.json │ │ └── convert.ipynb │ ├── matbench_expt_gap/ │ │ ├── convert.ipynb │ │ ├── matbench_expt_gap.csv │ │ ├── matbench_expt_gap.docx │ │ └── matbench_expt_gap.json │ ├── matbench_glass/ │ │ ├── convert.ipynb │ │ ├── matbench_glass.csv │ │ ├── matbench_glass.docx │ │ └── matbench_glass.json │ ├── matbench_is_metal/ │ │ ├── convert.ipynb │ │ ├── matbench_is_metal.csv │ │ ├── matbench_is_metal.docx │ │ └── matbench_is_metal.json │ ├── matbench_steels/ │ │ ├── convert.ipynb │ │ ├── matbench_steels.csv │ │ ├── matbench_steels.docx │ │ └── matbench_steels.json │ ├── opv/ │ │ ├── opv_inverse_design_test.json │ │ ├── opv_inverse_design_train.json │ │ ├── opv_regression_test.json │ │ └── opv_regression_train.json │ └── waterStability/ │ ├── convert.ipynb │ ├── waterStability.csv │ ├── waterStability.docx │ └── waterStability.json ├── evaluate_matbench.py ├── example.ipynb ├── inference.ipynb ├── inference.py ├── requirements.txt ├── train.py └── utils.py
SYMBOL INDEX (27 symbols across 7 files)
FILE: SII_MDP/regression_evaluate.py
function test_regression (line 7) | def test_regression():
function draw_regression (line 118) | def draw_regression():
FILE: SII_MDP/regression_test.py
function generate_prompt (line 11) | def generate_prompt(prompt_instruction, prompt_input):
function generate_prediction (line 15) | def generate_prediction(model_path,data_path):
FILE: SII_MDP/sii_test.py
function generate_prompt (line 11) | def generate_prompt(prompt_instruction, prompt_input):
function generate_prediction (line 15) | def generate_prediction(model_path,data_path):
FILE: evaluate_matbench.py
function generate_prompt (line 15) | def generate_prompt(instruction, input=None):
function get_first_number (line 29) | def get_first_number(string):
FILE: inference.py
function generate_prompt (line 6) | def generate_prompt(instruction, input=None):
function process_response (line 20) | def process_response(response):
function evaluate (line 24) | def evaluate(instruction,
FILE: train.py
class ModelArguments (line 46) | class ModelArguments:
class DataArguments (line 51) | class DataArguments:
class TrainingArguments (line 56) | class TrainingArguments(transformers.TrainingArguments):
function smart_tokenizer_and_embedding_resize (line 66) | def smart_tokenizer_and_embedding_resize(
function _tokenize_fn (line 89) | def _tokenize_fn(strings: Sequence[str], tokenizer: transformers.PreTrai...
function preprocess (line 113) | def preprocess(
class SupervisedDataset (line 128) | class SupervisedDataset(Dataset):
method __init__ (line 131) | def __init__(self, data_path: str, tokenizer: transformers.PreTrainedT...
method __len__ (line 150) | def __len__(self):
method __getitem__ (line 153) | def __getitem__(self, i) -> Dict[str, torch.Tensor]:
class DataCollatorForSupervisedDataset (line 158) | class DataCollatorForSupervisedDataset(object):
method __call__ (line 163) | def __call__(self, instances: Sequence[Dict]) -> Dict[str, torch.Tensor]:
function make_supervised_data_module (line 176) | def make_supervised_data_module(tokenizer: transformers.PreTrainedTokeni...
function train (line 183) | def train():
FILE: utils.py
function _make_r_io_base (line 12) | def _make_r_io_base(f, mode: str):
function jload (line 18) | def jload(f, mode="r"):
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Condensed preview — 86 files, each showing path, character count, and a content snippet. Download the .json file for the full structured content (28,960K chars).
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"path": "SII_MDP/regression_test.py",
"chars": 1802,
"preview": "import torch\r\nfrom transformers import LlamaTokenizer, LlamaForCausalLM, GenerationConfig\r\nimport json\r\nimport sys\r\n\r\n\r\n"
},
{
"path": "SII_MDP/sii_evaluate.ipynb",
"chars": 29052,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 37,\n \"id\": \"f8133064\",\n \"metadata\": {},\n \"outputs\""
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{
"path": "SII_MDP/sii_test.py",
"chars": 2795,
"preview": "import torch\r\nfrom transformers import LlamaTokenizer, LlamaForCausalLM, GenerationConfig\r\nimport json\r\nimport sys\r\n\r\n\r\n"
},
{
"path": "dataset/Crystalline organic-inorganic compounds/DukeDB.csv",
"chars": 1511750,
"preview": "doi,compound name,formula,group,organic,inorganic,iupac,dimensionality,sample type,code,level of theory,Exchange-correla"
},
{
"path": "dataset/Crystalline organic-inorganic compounds/dataset_info_json_intent.json",
"chars": 4120786,
"preview": "[\n {\n \"doi_isbn\": \"10.1021/acs.inorgchem.7b01094\",\n \"dataset_ID\": 6,\n \"id\": 12,\n \"compoun"
},
{
"path": "dataset/ESOL/ESOL.csv",
"chars": 184485,
"preview": "Compound,solubility_log in mol/L (solubility expressed as a logarithm in mol/L),SMILES,SELFIES,InChI\n\"1,1,1,2-Tetrachlor"
},
{
"path": "dataset/ESOL/ESOL.json",
"chars": 1974894,
"preview": "[\n {\n \"instruction\": \"Write a possible SMILES of given compound. ->\",\n \"input\": \" p-Cresol\\n\",\n "
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{
"path": "dataset/ESOL/convert.ipynb",
"chars": 9645,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 7,\n \"id\": \"4d8c331b\",\n \"metadata\": {},\n \"outputs\":"
},
{
"path": "dataset/Emerging PV database/EPVDB.csv",
"chars": 236071,
"preview": "Refs.,PCE [%],initial PCE [%],PCE after 200 h test [%],PCE after 100 h test [%],PCE after 1000 h test [%],average visibl"
},
{
"path": "dataset/Emerging PV database/new_merged_ver123.json",
"chars": 1162575,
"preview": "[{\"Refs.\": \"T. Jiang, Z. Chen, X. Chen, T. Liu, X. Chen, W. E. I. Sha, H. Zhu, Y. Yang, Sol. RRL 2020, 4, 1900467.\", \"PC"
},
{
"path": "dataset/Experimental thermoelectric properties 2013/MRL.csv",
"chars": 175174,
"preview": "doi,Electrical resistivity (Ωcm),Seebeck coefficient (μCV/K),ZT (thermoelectric figure of merit) ,formula,synthesis,form"
},
{
"path": "dataset/Experimental thermoelectric properties 2013/MRL_all_raw_data.json",
"chars": 1058779,
"preview": "[{\"doi\": \"http://www.jmst.org/EN/Y2009/V25/I04/0535\", \"Electrical resistivity (\\u03a9cm)\": \"50.0\", \"Seebeck coefficient "
},
{
"path": "dataset/Magnetic Materials Database/MMD.csv",
"chars": 17196,
"preview": "Formula,Formula units per cell,Atomic sites per cell,Crystal system,Formation energy (eV/atom),Energy relative to convex"
},
{
"path": "dataset/Magnetic Materials Database/all_info.json",
"chars": 104072,
"preview": "[{\"Materials ID\": \"MMD-722\", \"Formula\": \"Fe2Si\", \"Formula units_per cell\": \"4\", \"Atomic_sites per cell\": \"12\", \"Crystal "
},
{
"path": "dataset/MoosaviCp/MoosaviCp.csv",
"chars": 1793466,
"preview": "MOF structural features and topology,composition,Cv_gravimetric_300.00 (gravimetric heat capacity at 300 K),pCv_250.00 ("
},
{
"path": "dataset/MoosaviCp/convert.ipynb",
"chars": 11680,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 98,\n \"id\": \"bd1fca3b\",\n \"metadata\": {},\n \"outputs\""
},
{
"path": "dataset/MoosaviDiversity/convert.ipynb",
"chars": 7551,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 40,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\""
},
{
"path": "dataset/NagasawaOPV/NagasawaOPV.csv",
"chars": 257768,
"preview": "ID No.,Nickname,Ref. No,PCE_max(%),PCE_ave(%),Voc (V),Jsc (mA cm^2),FF,Mw (kg mol^-1),Mn (kg mol^-1),PDI (=Mw/Mn),Monom"
},
{
"path": "dataset/NagasawaOPV/NagasawaOPV.json",
"chars": 4906890,
"preview": "[\n {\n \"instruction\": \"Given SMILES, write its nickname. ->\",\n \"input\": \" CC1=CC(CCCCCCCCCCCCCC)=C(C2=CC"
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{
"path": "dataset/NagasawaOPV/convert.ipynb",
"chars": 5204,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 6,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\":"
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{
"path": "dataset/Pei/Pei.csv",
"chars": 24094,
"preview": "Alloy,Phase\nAg0.05Zr0.95,bcc\nAl0.15Cr0.85,bcc\nAl0.1Fe0.9,bcc\nAl0.1Hf0.9,bcc\nAl0.1Ti0.9,bcc\nAl0.1W0.9,bcc\nAl0.2Fe0.8,bcc\n"
},
{
"path": "dataset/Pei/convert.ipynb",
"chars": 3827,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"id\": \"16620829\",\n \"metadata\": {},\n \"outputs\":"
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{
"path": "dataset/Pei/pei.json",
"chars": 177213,
"preview": "[\n {\n \"instruction\": \"What is phase of given alloy? ->\",\n \"input\": \" Ni0.9V0.1\\n\",\n \"output\": \" "
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{
"path": "dataset/Polar Metals Materials Database/MTD.csv",
"chars": 13111,
"preview": "Material,Space group,Point group,Structure Type,Polar structural phase transition,Superconducting transition,Magnetic or"
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{
"path": "dataset/Polar Metals Materials Database/mtd_data.json",
"chars": 35898,
"preview": "[{\"Material\": \"BaTiO3 (La-doped)\", \"SG\": \"P4mm\", \"PG\": \"4mm\", \"Structure-Type\": \"perovskite\", \"Tc\": \"Yes\", \"Tsc\": \"\", \"T"
},
{
"path": "dataset/chembl/chembl.csv",
"chars": 853161,
"preview": "smiles,inchi,selfies,iupac,lipophilicity\nCn1c(CN2CCN(CC2)c3ccc(Cl)cc3)nc4ccccc14,\"InChI=1S/C19H21ClN4/c1-22-18-5-3-2-4-1"
},
{
"path": "dataset/chembl/chembl.json",
"chars": 1880912,
"preview": "[\n {\n \"instruction\": \"What is lipophilicity of given SELFIES? ->\",\n \"input\": \" [C][C][N][Branch2][Ring2"
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{
"path": "dataset/chembl/convert.ipynb",
"chars": 3783,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 24,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\""
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{
"path": "dataset/matbench_expt_gap/convert.ipynb",
"chars": 2313,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\":"
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{
"path": "dataset/matbench_expt_gap/matbench_expt_gap.csv",
"chars": 57528,
"preview": "composition,band gap\nAg(AuS)2,0\nAg(W3Br7)2,0\nAg0.5Ge1Pb1.75S4,1.83\nAg0.5Ge1Pb1.75Se4,1.51\nAg2BBr,0\nAg2BiO3,0\nAg2GeS3,1.9"
},
{
"path": "dataset/matbench_expt_gap/matbench_expt_gap.json",
"chars": 642759,
"preview": "[\n {\n \"instruction\": \"Tell me band gap of given composition. ->\",\n \"input\": \"Ag(AuS)2\\n\",\n \"outp"
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{
"path": "dataset/matbench_glass/convert.ipynb",
"chars": 3843,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 17,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\""
},
{
"path": "dataset/matbench_glass/matbench_glass.csv",
"chars": 93143,
"preview": "composition,glass formation ability\nAl,FALSE\nAl(NiB)2,TRUE\nAl10Co21B19,TRUE\nAl10Co23B17,TRUE\nAl10Co27B13,TRUE\nAl10Co29B1"
},
{
"path": "dataset/matbench_glass/matbench_glass.json",
"chars": 1181114,
"preview": "[\n {\n \"instruction\": \"Does given composition have glass formation ability? ->\",\n \"input\": \" Zr5(CrFe14)"
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{
"path": "dataset/matbench_is_metal/convert.ipynb",
"chars": 163949,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\":"
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{
"path": "dataset/matbench_is_metal/matbench_is_metal.csv",
"chars": 72228,
"preview": "composition,is metal?\nAg(AuS)2,TRUE\nAg(W3Br7)2,TRUE\nAg0.5Ge1Pb1.75S4,FALSE\nAg0.5Ge1Pb1.75Se4,FALSE\nAg2BBr,TRUE\nAg2BiO3,T"
},
{
"path": "dataset/matbench_is_metal/matbench_is_metal.json",
"chars": 767407,
"preview": "[\n {\n \"instruction\": \"Is given composition metal? ->\",\n \"input\": \" In5AgTe8\\n\",\n \"output\": \" No,"
},
{
"path": "dataset/matbench_steels/convert.ipynb",
"chars": 5741,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 30,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\""
},
{
"path": "dataset/matbench_steels/matbench_steels.csv",
"chars": 34676,
"preview": "composition,yield strength\nFe0.620C0.000953Mn0.000521Si0.00102Cr0.000110Ni0.192Mo0.0176V0.000112Nb0.0000616Co0.146Al0.00"
},
{
"path": "dataset/matbench_steels/matbench_steels.json",
"chars": 89350,
"preview": "[\n {\n \"instruction\": \"Given composition, write its potential yield strength at 800-1200 \\u00b0C. ->\",\n "
},
{
"path": "dataset/opv/opv_inverse_design_test.json",
"chars": 13980,
"preview": "[{\"instruction\": \"Design a donor with acceptor PC61BM, PCE=0 for a organic solar cell### ->\", \"input\": \"\", \"output\": \" C"
},
{
"path": "dataset/opv/opv_inverse_design_train.json",
"chars": 55353,
"preview": "[{\"instruction\": \"Design a donor with acceptor PC61BM, PCE=0 for a organic solar cell### ->\", \"input\": \"\", \"output\": \" C"
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{
"path": "dataset/opv/opv_regression_test.json",
"chars": 17194,
"preview": "[{\"instruction\": \"what is the power conversion efficiency of organic solar cells with donor : COC(=O)c1sc2csc(-c3sc4c(c3"
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{
"path": "dataset/opv/opv_regression_train.json",
"chars": 68338,
"preview": "[{\"instruction\": \"what is the power conversion efficiency of organic solar cells with donor : COC(=O)c1cc2csc(-c3cccs3)c"
},
{
"path": "dataset/waterStability/convert.ipynb",
"chars": 7814,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 19,\n \"id\": \"0498b113\",\n \"metadata\": {},\n \"outputs\""
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{
"path": "dataset/waterStability/waterStability.csv",
"chars": 12704,
"preview": "name,Activated formula unit,confidence,stability\nCo2(9H-purin-6-amine)2(oxalate)2,Co2(AD)2(C4H9CO2)2,high,high\n\"Cr3F(H2O"
},
{
"path": "dataset/waterStability/waterStability.json",
"chars": 81092,
"preview": "[\n {\n \"instruction\": \"How is the water stabilityof given stability at normal measurement conditions? ->\",\n "
},
{
"path": "evaluate_matbench.py",
"chars": 3114,
"preview": "\r\nimport torch\r\nfrom transformers import LlamaTokenizer, LlamaForCausalLM\r\nimport json\r\nimport argparse \r\nimport re\r\n\r\np"
},
{
"path": "example.ipynb",
"chars": 6079,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"code\",\n \"execution_count\": 2,\n \"metadata\": {},\n \"outputs\": [],\n \"source\": [\n "
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{
"path": "inference.ipynb",
"chars": 70078,
"preview": "{\n \"cells\": [\n {\n \"cell_type\": \"markdown\",\n \"metadata\": {\n \"id\": \"view-in-github\",\n \"colab_t"
},
{
"path": "inference.py",
"chars": 1899,
"preview": "import torch\r\nfrom transformers import LlamaTokenizer, LlamaForCausalLM\r\nimport sys \r\n\r\n\r\ndef generate_prompt(instructio"
},
{
"path": "requirements.txt",
"chars": 96,
"preview": "numpy\nrouge_score\nfire\nopenai\ntransformers>=4.28.1\ntorch\nsentencepiece\ntokenizers>=0.13.3\nwandb\n"
},
{
"path": "train.py",
"chars": 8342,
"preview": "# Copyright 2023 Rohan Taori, Ishaan Gulrajani, Tianyi Zhang, Yann Dubois, Xuechen Li\n#\n# Licensed under the Apach"
},
{
"path": "utils.py",
"chars": 552,
"preview": "# -*- coding: utf-8 -*-\r\n# @Time : 10/12/2023 3:53 PM\r\n# @Author : WAN Yuwei\r\n# @FileName: utils.py\r\n# @Email: yuwei"
}
]
// ... and 20 more files (download for full content)
About this extraction
This page contains the full source code of the MasterAI-EAM/Darwin GitHub repository, extracted and formatted as plain text for AI agents and large language models (LLMs). The extraction includes 86 files (106.2 MB), approximately 6.8M tokens, and a symbol index with 27 extracted functions, classes, methods, constants, and types. Use this with OpenClaw, Claude, ChatGPT, Cursor, Windsurf, or any other AI tool that accepts text input. You can copy the full output to your clipboard or download it as a .txt file.
Extracted by GitExtract — free GitHub repo to text converter for AI. Built by Nikandr Surkov.