Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

Wang, Tonghui; Li, Ruipeng; Ardekani, Hossein; Serrano-Luján, Lucía; Wang, Jiantao; Ramezani, Mahdi; Wilmington, Ryan; Chauhan, Mihirsinh; Epps, Robert W.; Darabi, Kasra; Guo, Boyu; Sun, Dali; Abolhasani, Milad; Gundogdu, Kenan; Amassian, Aram

doi:10.1016/j.matt.2023.06.040

Sustainable materials acceleration platform reveals stable and efficient wide-bandgap metal halide perovskite alloys

Journal Article · Tue Jul 25 00:00:00 EDT 2023 · Matter (Online)

DOI:https://doi.org/10.1016/j.matt.2023.06.040· OSTI ID:2446644

Wang, Tonghui ^[1]; Li, Ruipeng ^[2]; Ardekani, Hossein ^[1]; Serrano-Luján, Lucía ^[3]; Wang, Jiantao ^[1]; Ramezani, Mahdi ^[1]; Wilmington, Ryan ^[1]; Chauhan, Mihirsinh ^[1]; Epps, Robert W. ^[1]; Darabi, Kasra ^[1]; Guo, Boyu ^[1]; Sun, Dali ^[1]; Abolhasani, Milad ^[1]; Gundogdu, Kenan ^[1]; ^[1]

North Carolina State University, Raleigh, NC (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Rey Juan Carlos University, Madrid (Spain); Technical University of Cartagena (Spain)

The vast chemical space of emerging semiconductors, like metal halide perovskites, and their varied requirements for semiconductor applications have rendered trial-and-error environmentally unsustainable. Here, in this work, we demonstrate RoboMapper, a materials acceleration platform (MAP), that achieves 10-fold research acceleration by formulating and palletizing semiconductors on a chip, thereby allowing high-throughput (HT) measurements to generate quantitative structure-property relationships (QSPRs) considerably more efficiently and sustainably. We leverage the RoboMapper to construct QSPR maps for the mixed ion FA_1-yCs_yPb(I_1-xBr_x)₃ halide perovskite in terms of structure, bandgap, and photostability with respect to its composition. We identify wide-bandgap alloys suitable for perovskite-Si hybrid tandem solar cells exhibiting a pure cubic perovskite phase with favorable defect chemistry while achieving superior stability at the target bandgap of ~1.7 eV. RoboMapper’s palletization strategy reduces environmental impacts of data generation in materials research by more than an order of magnitude, paving the way for sustainable data-driven materials research.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: Ministry of Science and Innovation; National Science Foundation (NSF); State Research Agency (AEI); US Department of the Navy, Office of Naval Research (ONR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: SC0012704

OSTI ID:: 2446644

Report Number(s):: BNL--226108-2024-JAAM

Journal Information:: Matter (Online), Journal Name: Matter (Online) Journal Issue: 9 Vol. 6; ISSN 2590-2385

Publisher:: Cell Press/ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (66)

Efficient Energy Funneling in Quasi‐2D Perovskites: From Light Emission to Lasing Lei, Lei; Seyitliyev, Dovletgeldi; Stuard, Samuel Advanced Materials, Vol. 32, Issue 16 https://doi.org/10.1002/adma.201906571	journal	February 2020
A Universal Cosolvent Evaporation Strategy Enables Direct Printing of Perovskite Single Crystals for Optoelectronic Device Applications Corzo, Daniel; Wang, Tonghui; Gedda, Murali Advanced Materials, Vol. 34, Issue 9 https://doi.org/10.1002/adma.202109862	journal	January 2022
Tin- and Lead-Based Perovskite Solar Cells under Scrutiny: An Environmental Perspective Serrano-Lujan, Lucia; Espinosa, Nieves; Larsen-Olsen, Thue Trofod Advanced Energy Materials, Vol. 5, Issue 20 https://doi.org/10.1002/aenm.201501119	journal	September 2015
Polyelemental, Multicomponent Perovskite Semiconductor Libraries through Combinatorial Screening Saliba, Michael Advanced Energy Materials, Vol. 9, Issue 25 https://doi.org/10.1002/aenm.201803754	journal	May 2019
A Critical Review of Machine Learning of Energy Materials Chen, Chi; Zuo, Yunxing; Ye, Weike Advanced Energy Materials, Vol. 10, Issue 8 https://doi.org/10.1002/aenm.201903242	journal	January 2020
Autonomous Nanocrystal Doping by Self‐Driving Fluidic Micro‐Processors Bateni, Fazel; Epps, Robert W.; Antami, Kameel Advanced Intelligent Systems, Vol. 4, Issue 5 https://doi.org/10.1002/aisy.202270020	journal	May 2022
Progress on lead-free metal halide perovskites for photovoltaic applications: a review Hoefler, Sebastian F.; Trimmel, Gregor; Rath, Thomas Monatshefte für Chemie - Chemical Monthly, Vol. 148, Issue 5 https://doi.org/10.1007/s00706-017-1933-9	journal	March 2017
The evolution of Materials Acceleration Platforms: toward the laboratory of the future with AMANDA Wagner, Jerrit; Berger, Christian G.; Du, Xiaoyan Journal of Materials Science, Vol. 56, Issue 29 https://doi.org/10.1007/s10853-021-06281-7	journal	July 2021
Transition to sustainable chemistry through digitalization Fantke, Peter; Cinquemani, Claudio; Yaseneva, Polina Chem, Vol. 7, Issue 11 https://doi.org/10.1016/j.chempr.2021.09.012	journal	November 2021
Accelerated Development of Perovskite-Inspired Materials via High-Throughput Synthesis and Machine-Learning Diagnosis Sun, Shijing; Hartono, Noor T. P.; Ren, Zekun D. Joule, Vol. 3, Issue 6 https://doi.org/10.1016/j.joule.2019.05.014	journal	June 2019
Multi-cation Synergy Suppresses Phase Segregation in Mixed-Halide Perovskites Dang, Hoang X.; Wang, Kai; Ghasemi, Masoud Joule, Vol. 3, Issue 7 https://doi.org/10.1016/j.joule.2019.05.016	journal	July 2019
Robot-Based High-Throughput Screening of Antisolvents for Lead Halide Perovskites Gu, Ening; Tang, Xiaofeng; Langner, Stefan Joule, Vol. 4, Issue 8 https://doi.org/10.1016/j.joule.2020.06.013	journal	August 2020
Elucidating the Full Potential of OPV Materials Utilizing a High-Throughput Robot-Based Platform and Machine Learning Du, Xiaoyan; Lüer, Larry; Heumueller, Thomas Joule, Vol. 5, Issue 2 https://doi.org/10.1016/j.joule.2020.12.013	journal	February 2021
Structural Origins of Light-Induced Phase Segregation in Organic-Inorganic Halide Perovskite Photovoltaic Materials Beal, Rachel E.; Hagström, Nanna Zhou; Barrier, Julien Matter, Vol. 2, Issue 1 https://doi.org/10.1016/j.matt.2019.11.001	journal	January 2020
A data fusion approach to optimize compositional stability of halide perovskites Sun, Shijing; Tiihonen, Armi; Oviedo, Felipe Matter, Vol. 4, Issue 4 https://doi.org/10.1016/j.matt.2021.01.008	journal	April 2021
Solution and vapour deposited lead perovskite solar cells: Ecotoxicity from a life cycle assessment perspective Espinosa, Nieves; Serrano-Luján, Lucía; Urbina, Antonio Solar Energy Materials and Solar Cells, Vol. 137 https://doi.org/10.1016/j.solmat.2015.02.013	journal	June 2015
Robot-Accelerated Perovskite Investigation and Discovery Li, Zhi; Najeeb, Mansoor Ani; Alves, Liana Chemistry of Materials, Vol. 32, Issue 13 https://doi.org/10.1021/acs.chemmater.0c01153	journal	June 2020
Database of Two-Dimensional Hybrid Perovskite Materials: Open-Access Collection of Crystal Structures, Band Gaps, and Atomic Partial Charges Predicted by Machine Learning Marchenko, Ekaterina I.; Fateev, Sergey A.; Petrov, Andrey A. Chemistry of Materials, Vol. 32, Issue 17 https://doi.org/10.1021/acs.chemmater.0c02290	journal	August 2020
Exploiting Ionic Radii for Rational Design of Halide Perovskites Ouyang, Runhai Chemistry of Materials, Vol. 32, Issue 1 https://doi.org/10.1021/acs.chemmater.9b04472	journal	December 2019
Discovery of Pb-Free Perovskite Solar Cells via High-Throughput Simulation on the K Computer Nakajima, Takahito; Sawada, Keisuke The Journal of Physical Chemistry Letters, Vol. 8, Issue 19 https://doi.org/10.1021/acs.jpclett.7b02203	journal	September 2017
Progress on Perovskite Materials and Solar Cells with Mixed Cations and Halide Anions Ono, Luis K.; Juarez-Perez, Emilio J.; Qi, Yabing ACS Applied Materials & Interfaces, Vol. 9, Issue 36 https://doi.org/10.1021/acsami.7b06001	journal	July 2017
Chemical Robotics Enabled Exploration of Stability in Multicomponent Lead Halide Perovskites via Machine Learning Higgins, Kate; Valleti, Sai Mani; Ziatdinov, Maxim ACS Energy Letters, Vol. 5, Issue 11 https://doi.org/10.1021/acsenergylett.0c01749	journal	October 2020
Shift Happens . How Halide Ion Defects Influence Photoinduced Segregation in Mixed Halide Perovskites Yoon, Seog Joon; Kuno, Masaru; Kamat, Prashant V. ACS Energy Letters, Vol. 2, Issue 7 https://doi.org/10.1021/acsenergylett.7b00357	journal	June 2017
Light-Induced Anion Phase Segregation in Mixed Halide Perovskites Brennan, Michael C.; Draguta, Sergiu; Kamat, Prashant V. ACS Energy Letters, Vol. 3, Issue 1 https://doi.org/10.1021/acsenergylett.7b01151	journal	November 2017
Compositional Engineering for Efficient Wide Band Gap Perovskites with Improved Stability to Photoinduced Phase Segregation Bush, Kevin A.; Frohna, Kyle; Prasanna, Rohit ACS Energy Letters, Vol. 3, Issue 2 https://doi.org/10.1021/acsenergylett.7b01255	journal	January 2018
Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties Le, Tu; Epa, V. Chandana; Burden, Frank R. Chemical Reviews, Vol. 112, Issue 5 https://doi.org/10.1021/cr200066h	journal	January 2012
High-Throughput Study of Antisolvents on the Stability of Multicomponent Metal Halide Perovskites through Robotics-Based Synthesis and Machine Learning Approaches Higgins, Kate; Ziatdinov, Maxim; Kalinin, Sergei V. Journal of the American Chemical Society, Vol. 143, Issue 47 https://doi.org/10.1021/jacs.1c10045	journal	November 2021
Structure–Property Relationships for Tailoring Phenoxazines as Reducing Photoredox Catalysts McCarthy, Blaine G.; Pearson, Ryan M.; Lim, Chern-Hooi Journal of the American Chemical Society, Vol. 140, Issue 15 https://doi.org/10.1021/jacs.7b12074	journal	March 2018
Accurate machine learning in materials science facilitated by using diverse data sources Batra, Rohit Nature, Vol. 589, Issue 7843 https://doi.org/10.1038/d41586-020-03259-4	journal	January 2021
Chemically diverse and multifunctional hybrid organic–inorganic perovskites Li, Wei; Wang, Zheming; Deschler, Felix Nature Reviews Materials, Vol. 2, Issue 3 https://doi.org/10.1038/natrevmats.2016.99	journal	February 2017
Thermal engineering of FAPbI3 perovskite material via radiative thermal annealing and in situ XRD Pool, Vanessa L.; Dou, Benjia; Van Campen, Douglas G. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14075	journal	January 2017
Fast oxygen diffusion and iodide defects mediate oxygen-induced degradation of perovskite solar cells Aristidou, Nicholas; Eames, Christopher; Sanchez-Molina, Irene Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15218	journal	May 2017
Ionic transport in hybrid lead iodide perovskite solar cells Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8497	journal	June 2015
High-quality bulk hybrid perovskite single crystals within minutes by inverse temperature crystallization Saidaminov, Makhsud I.; Abdelhady, Ahmed L.; Murali, Banavoth Nature Communications, Vol. 6, Article No. 7586 https://doi.org/10.1038/ncomms8586	journal	July 2015
23.6%-efficient monolithic perovskite/silicon tandem solar cells with improved stability Bush, Kevin A.; Palmstrom, Axel F.; Yu, Zhengshan J. Nature Energy, Vol. 2, Issue 4 https://doi.org/10.1038/nenergy.2017.9	journal	February 2017
Combinatorial solid-state chemistry of inorganic materials Koinuma, Hideomi; Takeuchi, Ichiro Nature Materials, Vol. 3, Issue 7 https://doi.org/10.1038/nmat1157	journal	July 2004
Automating drug discovery Schneider, Gisbert Nature Reviews Drug Discovery, Vol. 17, Issue 2 https://doi.org/10.1038/nrd.2017.232	journal	December 2017
Efficient sky-blue perovskite light-emitting diodes via photoluminescence enhancement Wang, Qi; Wang, Xiaoming; Yang, Zhi Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-13580-w	journal	December 2019
Discovery of temperature-induced stability reversal in perovskites using high-throughput robotic learning Zhao, Yicheng; Zhang, Jiyun; Xu, Zhengwei Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-22472-x	journal	April 2021
Machine learning in materials informatics: recent applications and prospects Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0056-5	journal	December 2017
Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods Ludwig, Alfred npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0205-0	journal	July 2019
Suppression of atomic vacancies via incorporation of isovalent small ions to increase the stability of halide perovskite solar cells in ambient air Saidaminov, Makhsud I.; Kim, Junghwan; Jain, Ankit Nature Energy, Vol. 3, Issue 8 https://doi.org/10.1038/s41560-018-0192-2	journal	July 2018
An open-access database and analysis tool for perovskite solar cells based on the FAIR data principles Jacobsson, T. Jesper; Hultqvist, Adam; García-Fernández, Alberto Nature Energy, Vol. 7, Issue 1 https://doi.org/10.1038/s41560-021-00941-3	journal	December 2021
Flexible automation accelerates materials discovery MacLeod, Benjamin P.; Parlane, Fraser G. L.; Brown, Amanda K. Nature Materials, Vol. 21, Issue 7 https://doi.org/10.1038/s41563-021-01156-3	journal	December 2021
A multiscale ion diffusion framework sheds light on the diffusion–stability–hysteresis nexus in metal halide perovskites Ghasemi, Masoud; Guo, Boyu; Darabi, Kasra Nature Materials, Vol. 22, Issue 3 https://doi.org/10.1038/s41563-023-01488-2	journal	February 2023
Dimensional tailoring of hybrid perovskites for photovoltaics Grancini, Giulia; Nazeeruddin, Mohammad Khaja Nature Reviews Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41578-018-0065-0	journal	November 2018
How green is your science? The race to make laboratories sustainable Farley, Martin Nature Reviews Molecular Cell Biology, Vol. 23, Issue 8 https://doi.org/10.1038/s41580-022-00505-7	journal	June 2022
A mobile robotic chemist Burger, Benjamin; Maffettone, Phillip M.; Gusev, Vladimir V. Nature, Vol. 583, Issue 7815 https://doi.org/10.1038/s41586-020-2442-2	journal	July 2020
Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells Jeong, Jaeki; Kim, Minjin; Seo, Jongdeuk Nature, Vol. 592, Issue 7854 https://doi.org/10.1038/s41586-021-03406-5	journal	April 2021
Structural and Electronic Properties of Hexagonal and Cubic Phase AlGaInN Alloys Investigated Using First Principles Calculations Tsai, Y. -C.; Bayram, C. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-43113-w	journal	April 2019
Perovskite light-emitting diodes Fakharuddin, Azhar; Gangishetty, Mahesh K.; Abdi-Jalebi, Mojtaba Nature Electronics, Vol. 5, Issue 4 https://doi.org/10.1038/s41928-022-00745-7	journal	April 2022
The FAIR Guiding Principles for scientific data management and stewardship Wilkinson, Mark D.; Dumontier, Michel; Aalbersberg, IJsbrand Jan Scientific Data, Vol. 3, Issue 1 https://doi.org/10.1038/sdata.2016.18	journal	March 2016
Reversible photo-induced trap formation in mixed-halide hybrid perovskites for photovoltaics Hoke, Eric T.; Slotcavage, Daniel J.; Dohner, Emma R. Chemical Science, Vol. 6, Issue 1 https://doi.org/10.1039/C4SC03141E	journal	January 2015
The phase diagram of a mixed halide (Br, I) hybrid perovskite obtained by synchrotron X-ray diffraction Lehmann, Frederike; Franz, Alexandra; Többens, Daniel M. RSC Advances, Vol. 9, Issue 20 https://doi.org/10.1039/C8RA09398A	journal	January 2019
Tolerance factors of hybrid organic–inorganic perovskites: recent improvements and current state of research Burger, S.; Ehrenreich, M. G.; Kieslich, G. Journal of Materials Chemistry A, Vol. 6, Issue 44 https://doi.org/10.1039/C8TA05794J	journal	January 2018
Identifying high-performance and durable methylammonium-free lead halide perovskites via high-throughput synthesis and characterization An, Yu; Perini, Carlo Andrea Riccardo; Hidalgo, Juanita Energy & Environmental Science, Vol. 14, Issue 12 https://doi.org/10.1039/D1EE02691G	journal	January 2021
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4944683	journal	March 2016
Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates Jonsdottir, S. O.; Jorgensen, F. S.; Brunak, S. Bioinformatics, Vol. 21, Issue 10 https://doi.org/10.1093/bioinformatics/bti314	journal	February 2005
Self-driving laboratory for accelerated discovery of thin-film materials MacLeod, B. P.; Parlane, F. G. L.; Morrissey, T. D. Science Advances, Vol. 6, Issue 20 https://doi.org/10.1126/sciadv.aaz8867	journal	May 2020
A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells McMeekin, D. P.; Sadoughi, G.; Rehman, W. Science, Vol. 351, Issue 6269 https://doi.org/10.1126/science.aad5845	journal	January 2016
Perovskite-perovskite tandem photovoltaics with optimized band gaps Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A. Science, Vol. 354, Issue 6314 https://doi.org/10.1126/science.aaf9717	journal	October 2016
Triple-halide wide–band gap perovskites with suppressed phase segregation for efficient tandems Xu, Jixian; Boyd, Caleb C.; Yu, Zhengshan J. Science, Vol. 367, Issue 6482 https://doi.org/10.1126/science.aaz5074	journal	March 2020
Compositional texture engineering for highly stable wide-bandgap perovskite solar cells Jiang, Qi; Tong, Jinhui; Scheidt, Rebecca A. Science, Vol. 378, Issue 6626 https://doi.org/10.1126/science.adf0194	journal	December 2022
Towards reproducible computational drug discovery Schaduangrat, Nalini; Lampa, Samuel; Simeon, Saw Journal of Cheminformatics, Vol. 12, Issue 1 https://doi.org/10.1186/s13321-020-0408-x	journal	January 2020
NOMAD: The FAIR concept for big data-driven materials science Draxl, Claudia; Scheffler, Matthias MRS Bulletin, Vol. 43, Issue 9 https://doi.org/10.1557/mrs.2018.208	journal	September 2018
Prospects of robotics in food industry Iqbal, Jamshed; Khan, Zeashan Hameed; Khalid, Azfar Food Science and Technology, Vol. 37, Issue 2 https://doi.org/10.1590/1678-457x.14616	journal	May 2017

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