How machine learning can help select capping layers to suppress perovskite degradation

Hartono, Noor Putri; Thapa, Janak; Tiihonen, Armi; Oviedo, Felipe; Batali, Clio; Yoo, Jason J.; Liu, Zhe; Li, Ruipeng; Marrón, David Fuertes; Bawendi, Moungi G.; Buonassisi, Tonio; Sun, Shijing

doi:10.1038/s41467-020-17945-4

Title: How machine learning can help select capping layers to suppress perovskite degradation

Journal Article · 20 August 2020 · Nature Communications

DOI: https://doi.org/10.1038/s41467-020-17945-4 · OSTI ID:1670673

^[1]; Thapa, Janak ^[1];

^[1]; Oviedo, Felipe ^[1]; Batali, Clio ^[1]; Yoo, Jason J. ^[1]; Liu, Zhe ^[1]; Li, Ruipeng ^[2]; Marrón, David Fuertes ^[3];

^[1];

^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. Politécnica de Madrid (Spain)

Environmental stability of perovskite solar cells (PSCs) has been improved by trial-and-error exploration of thin low-dimensional (LD) perovskite deposited on top of the perovskite absorber, called the capping layer. In this study, a machine-learning framework is presented to optimize this layer. We featurize 21 organic halide salts, apply them as capping layers onto methylammonium lead iodide (MAPbI₃) films, age them under accelerated conditions, and determine features governing stability using supervised machine learning and Shapley values. We find that organic molecules’ low number of hydrogen-bonding donors and small topological polar surface area correlate with increased MAPbI₃ film stability. The top performing organic halide, phenyltriethylammonium iodide (PTEAI), successfully extends the MAPbI3 stability lifetime by 4 ± 2 times over bare MAPbI₃ and 1.3 ± 0.3 times over state-of-the-art octylammonium bromide (OABr). Through characterization, we find that this capping layer stabilizes the photoactive layer by changing the surface chemistry and suppressing methylammonium loss.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); Alfred Kordelin Foundation; Institute for Soldier Nanotechnology (ISN); National Aeronautics and Space Administration (NASA)

Grant/Contract Number:: SC0012704; 1541959; DMR-1419807; CBET-1605547; 1913/R; EE0007535; W911NF-13-D-0001; NNX16AM70H

OSTI ID:: 1670673

Report Number(s):: BNL-219930-2020-JAAM

Journal Information:: Nature Communications, Vol. 11, Issue 1; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (56)

Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates Fan, Zheng; Xiao, Hai; Wang, Yiliu Joule, Vol. 1, Issue 3 https://doi.org/10.1016/j.joule.2017.08.005	journal	November 2017
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties Ertl, Peter; Rohde, Bernhard; Selzer, Paul Journal of Medicinal Chemistry, Vol. 43, Issue 20 https://doi.org/10.1021/jm000942e	journal	October 2000
Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics Wang, Rui; Xue, Jingjing; Wang, Kai-Li Science, Vol. 366, Issue 6472 https://doi.org/10.1126/science.aay9698	journal	December 2019
A New Atom-Additive Method for Calculating Partition Coefficients Wang, Renxiao; Fu, Ying; Lai, Luhua Journal of Chemical Information and Computer Sciences, Vol. 37, Issue 3 https://doi.org/10.1021/ci960169p	journal	May 1997
In Situ Analysis Reveals the Role of 2D Perovskite in Preventing Thermal-Induced Degradation in 2D/3D Perovskite Interfaces Sutanto, Albertus A.; Szostak, Rodrigo; Drigo, Nikita Nano Letters, Vol. 20, Issue 5 https://doi.org/10.1021/acs.nanolett.0c01271	journal	April 2020
First-Principles Insight into the Degradation Mechanism of CH ₃ NH ₃ PbI ₃ Perovskite: Light-Induced Defect Formation and Water Dissociation Peng, Chao; Chen, Jianfu; Wang, Haifeng The Journal of Physical Chemistry C, Vol. 122, Issue 48 https://doi.org/10.1021/acs.jpcc.8b07294	journal	November 2018
Critical analysis on the quality of stability studies of perovskite and dye solar cells Tiihonen, Armi; Miettunen, Kati; Halme, Janne Energy & Environmental Science, Vol. 11, Issue 4 https://doi.org/10.1039/C7EE02670F	journal	January 2018
Molecular complexity: a simplified formula adapted to individual atoms Hendrickson, James B.; Huang, Ping; Toczko, A. Glenn Journal of Chemical Information and Modeling, Vol. 27, Issue 2 https://doi.org/10.1021/ci00054a004	journal	May 1987
Machine Learning for Analysis of Time-Resolved Luminescence Data Đorđević, Nikola; Beckwith, Joseph S.; Yarema, Maksym ACS Photonics, Vol. 5, Issue 12 https://doi.org/10.1021/acsphotonics.8b01047	journal	November 2018
The first general index of molecular complexity Bertz, Steven H. Journal of the American Chemical Society, Vol. 103, Issue 12 https://doi.org/10.1021/ja00402a071	journal	June 1981
Water Infiltration in Methylammonium Lead Iodide Perovskite: Fast and Inconspicuous Müller, Christian; Glaser, Tobias; Plogmeyer, Marcel Chemistry of Materials, Vol. 27, Issue 22 https://doi.org/10.1021/acs.chemmater.5b03883	journal	November 2015
Ruddlesden–Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors Stoumpos, Constantinos C.; Cao, Duyen H.; Clark, Daniel J. Chemistry of Materials, Vol. 28, Issue 8, p. 2852-2867 https://doi.org/10.1021/acs.chemmater.6b00847	journal	April 2016
Conjugated Molecules “Bridge”: Functional Ligand toward Highly Efficient and Long‐Term Stable Perovskite Solar Cell Dong, Hua; Xi, Jun; Zuo, Lijian Advanced Functional Materials, Vol. 29, Issue 17 https://doi.org/10.1002/adfm.201808119	journal	February 2019
Enhanced Thermal Stability in Perovskite Solar Cells by Assembling 2D/3D Stacking Structures Lin, Yun; Bai, Yang; Fang, Yanjun The Journal of Physical Chemistry Letters, Vol. 9, Issue 3 https://doi.org/10.1021/acs.jpclett.7b02679	journal	January 2018
Understanding Hydrogen Bonding Interactions in Crosslinked Methylammonium Lead Iodide Crystals: Towards Reducing Moisture and Light Degradation Pathways Nimens, Wendy J.; Lefave, Sarah J.; Flannery, Laura Angewandte Chemie International Edition, Vol. 58, Issue 39 https://doi.org/10.1002/anie.201906017	journal	September 2019
Role of Microstructure in Oxygen Induced Photodegradation of Methylammonium Lead Triiodide Perovskite Films Sun, Qing; Fassl, Paul; Becker-Koch, David Advanced Energy Materials, Vol. 7, Issue 20 https://doi.org/10.1002/aenm.201700977	journal	July 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
Inverse Design of Solid-State Materials via a Continuous Representation Noh, Juhwan; Kim, Jaehoon; Stein, Helge S. Matter, Vol. 1, Issue 5 https://doi.org/10.1016/j.matt.2019.08.017	journal	November 2019
Facile synthesis of two-dimensional Ruddlesden–Popper perovskite quantum dots with fine-tunable optical properties Chang, Yi-Hsuan; Lin, Jou-Chun; Chen, Yi-Chia Figshare https://doi.org/10.6084/m9.figshare.c.4207820.v1	collection	January 2018
Uniaxial Expansion of the 2D Ruddlesden–Popper Perovskite Family for Improved Environmental Stability Spanopoulos, Ioannis; Hadar, Ido; Ke, Weijun Journal of the American Chemical Society, Vol. 141, Issue 13 https://doi.org/10.1021/jacs.9b01327	journal	March 2019
machine. Friedman, Jerome H. The Annals of Statistics, Vol. 29, Issue 5 https://doi.org/10.1214/aos/1013203451	journal	October 2001
Charge-Carrier Dynamics in 2D Hybrid Metal–Halide Perovskites Milot, Rebecca L.; Sutton, Rebecca J.; Eperon, Giles E. Nano Letters, Vol. 16, Issue 11 https://doi.org/10.1021/acs.nanolett.6b03114	journal	October 2016
Perovskite-like crystals of the Ruddlesden-Popper series Beznosikov, B. V.; Aleksandrov, K. S. Crystallography Reports, Vol. 45, Issue 5 https://doi.org/10.1134/1.1312923	journal	September 2000
The random subspace method for constructing decision forests IEEE Transactions on Pattern Analysis and Machine Intelligence, Vol. 20, Issue 8 https://doi.org/10.1109/34.709601	journal	January 1998
Enhanced TiO ₂ /MAPbI ₃ Electronic Coupling by Interface Modification with PbI ₂ Mosconi, Edoardo; Grancini, Giulia; Roldán-Carmona, Cristina Chemistry of Materials, Vol. 28, Issue 11 https://doi.org/10.1021/acs.chemmater.6b00779	journal	May 2016
Photoinduced degradation of methylammonium lead triiodide perovskite semiconductors Tang, Xiaofeng; Brandl, Marco; May, Benjamin Journal of Materials Chemistry A, Vol. 4, Issue 41 https://doi.org/10.1039/C6TA06497C	journal	January 2016
Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge Cheng, Tiejun; Zhao, Yuan; Li, Xun Journal of Chemical Information and Modeling, Vol. 47, Issue 6 https://doi.org/10.1021/ci700257y	journal	September 2007
Efficient α-CsPbI3 Photovoltaics with Surface Terminated Organic Cations Wang, Yong; Zhang, Taiyang; Kan, Miao Joule, Vol. 2, Issue 10 https://doi.org/10.1016/j.joule.2018.06.013	journal	October 2018
Shedding Light on the Moisture Stability of 3D/2D Hybrid Perovskite Heterojunction Thin Films Schlipf, Johannes; Hu, Yinghong; Pratap, Shambhavi ACS Applied Energy Materials, Vol. 2, Issue 2 https://doi.org/10.1021/acsaem.9b00005	journal	January 2019
Efficient and Stable Perovskite Solar Cell with High Open-Circuit Voltage by Dimensional Interface Modification Luo, Wei; Wu, Cuncun; Wang, Duo ACS Applied Materials & Interfaces, Vol. 11, Issue 9 https://doi.org/10.1021/acsami.8b22040	journal	February 2019
Caffeine Improves the Performance and Thermal Stability of Perovskite Solar Cells Wang, Rui; Xue, Jingjing; Meng, Lei Joule, Vol. 3, Issue 6 https://doi.org/10.1016/j.joule.2019.04.005	journal	June 2019
Impact of Moisture on Photoexcited Charge Carrier Dynamics in Methylammonium Lead Halide Perovskites Song, Zhaoning; Shrestha, Niraj; Watthage, Suneth C. The Journal of Physical Chemistry Letters, Vol. 9, Issue 21 https://doi.org/10.1021/acs.jpclett.8b02595	journal	October 2018
Phenylalkylamine Passivation of Organolead Halide Perovskites Enabling High-Efficiency and Air-Stable Photovoltaic Cells Wang, Feng; Geng, Wei; Zhou, Yang Advanced Materials, Vol. 28, Issue 45 https://doi.org/10.1002/adma.201603062	journal	September 2016
A Review of Perovskites Solar Cell Stability Wang, Rui; Mujahid, Muhammad; Duan, Yu Advanced Functional Materials, Vol. 29, Issue 47 https://doi.org/10.1002/adfm.201808843	journal	February 2019
Bromine Doping as an Efficient Strategy to Reduce the Interfacial Defects in Hybrid Two-Dimensional/Three-Dimensional Stacking Perovskite Solar Cells Lv, Yanping; Shi, Yantao; Song, Xuedan ACS Applied Materials & Interfaces, Vol. 10, Issue 37 https://doi.org/10.1021/acsami.8b09461	journal	August 2018
Functionalization of perovskite thin films with moisture-tolerant molecules Yang, Shuang; Wang, Yun; Liu, Porun Nature Energy, Vol. 1, Issue 2 https://doi.org/10.1038/nenergy.2015.16	journal	January 2016
High‐Performance Perovskite Solar Cells with Enhanced Environmental Stability Based on a ( p ‐FC ₆ H ₄ C ₂ H ₄ NH ₃ ) ₂ [PbI ₄ ] Capping Layer Zhou, Qin; Liang, Lusheng; Hu, Junjie Advanced Energy Materials, Vol. 9, Issue 12 https://doi.org/10.1002/aenm.201802595	journal	January 2019
Synergy of Hydrophobic Surface Capping and Lattice Contraction for Stable and High‐Efficiency Inorganic CsPbI ₂ Br Perovskite Solar Cells Wang, Haoran; Bian, Hui; Jin, Zhiwen Solar RRL, Vol. 2, Issue 12 https://doi.org/10.1002/solr.201800216	journal	October 2018
Efficient, stable and scalable perovskite solar cells using poly(3-hexylthiophene) Jung, Eui Hyuk; Jeon, Nam Joong; Park, Eun Young Nature, Vol. 567, Issue 7749 https://doi.org/10.1038/s41586-019-1036-3	journal	March 2019
Calorimetric and IR spectroscopic studies of phase transitions in methylammonium trihalogenoplumbates (II)† Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi Journal of Physics and Chemistry of Solids, Vol. 51, Issue 12 https://doi.org/10.1016/0022-3697(90)90021-7	journal	January 1990
Charge-Carrier Dynamics in Organic-Inorganic Metal Halide Perovskites Herz, Laura M. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112222	journal	May 2016
RGB Color Calibration for Quantitative Image Analysis: The “3D Thin-Plate Spline” Warping Approach Menesatti, Paolo; Angelini, Claudio; Pallottino, Federico Sensors, Vol. 12, Issue 6 https://doi.org/10.3390/s120607063	journal	May 2012
Machine Learning for Perovskites' Reap-Rest-Recovery Cycle Howard, John M.; Tennyson, Elizabeth M.; Neves, Bernardo R. A. Joule, Vol. 3, Issue 2 https://doi.org/10.1016/j.joule.2018.11.010	journal	February 2019
Forecasting the Decay of Hybrid Perovskite Performance Using Optical Transmittance or Reflected Dark-Field Imaging Stoddard, Ryan J.; Dunlap-Shohl, Wiley A.; Qiao, Hongbo ACS Energy Letters, Vol. 5, Issue 3 https://doi.org/10.1021/acsenergylett.0c00164	journal	February 2020
LIBSVM: A library for support vector machines Chang, Chih-Chung; Lin, Chih-Jen ACM Transactions on Intelligent Systems and Technology, Vol. 2, Issue 3 https://doi.org/10.1145/1961189.1961199	journal	April 2011
Technology advances needed for photovoltaics to achieve widespread grid price parity: Widespread grid price parity for photovoltaics Jones-Albertus, Rebecca; Feldman, David; Fu, Ran Progress in Photovoltaics: Research and Applications, Vol. 24, Issue 9 https://doi.org/10.1002/pip.2755	journal	April 2016
Air Processed Inkjet Infiltrated Carbon Based Printed Perovskite Solar Cells with High Stability and Reproducibility Hashmi, Syed Ghufran; Martineau, David; Li, Xiong Advanced Materials Technologies, Vol. 2, Issue 1 https://doi.org/10.1002/admt.201600183	journal	November 2016
PubChem 2019 update: improved access to chemical data Kim, Sunghwan; Chen, Jie; Cheng, Tiejun Nucleic Acids Research, Vol. 47, Issue D1 https://doi.org/10.1093/nar/gky1033	journal	October 2018
Long term stability of air processed inkjet infiltrated carbon-based printed perovskite solar cells under intense ultra-violet light soaking Hashmi, Syed Ghufran; Tiihonen, Armi; Martineau, David Journal of Materials Chemistry A, Vol. 5, Issue 10 https://doi.org/10.1039/C6TA10605F	journal	January 2017
Enhancing moisture tolerance in efficient hybrid 3D/2D perovskite photovoltaics Koh, Teck Ming; Shanmugam, Vignesh; Guo, Xintong Journal of Materials Chemistry A, Vol. 6, Issue 5 https://doi.org/10.1039/C7TA09657G	journal	January 2018
An interface stabilized perovskite solar cell with high stabilized efficiency and low voltage loss Yoo, Jason J.; Wieghold, Sarah; Sponseller, Melany C. Energy & Environmental Science, Vol. 12, Issue 7 https://doi.org/10.1039/C9EE00751B	journal	January 2019
Interaction of Organic Cation with Water Molecule in Perovskite MAPbI ₃ : From Dynamic Orientational Disorder to Hydrogen Bonding Zhu, Zhuan; Hadjiev, Viktor G.; Rong, Yaoguang Chemistry of Materials, Vol. 28, Issue 20 https://doi.org/10.1021/acs.chemmater.6b02883	journal	October 2016
Perfection of Perovskite Grain Boundary Passivation by Eu-Porphyrin Complex for Overall-Stable Perovskite Solar Cells Feng, Xiaoxia; Chen, Ruihao; Nan, Zi-Ang Advanced Science, Vol. 6, Issue 5 https://doi.org/10.1002/advs.201802040	journal	January 2019
Machine learning enables polymer cloud-point engineering via inverse design Kumar, Jatin N.; Li, Qianxiao; Tang, Karen Y. T. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0209-9	journal	July 2019
Inverse design in search of materials with target functionalities Zunger, Alex Nature Reviews Chemistry, Vol. 2, Issue 4 https://doi.org/10.1038/s41570-018-0121	journal	March 2018
An Introduction to Kernel and Nearest-Neighbor Nonparametric Regression Altman, N. S. The American Statistician, Vol. 46, Issue 3 https://doi.org/10.1080/00031305.1992.10475879	journal	August 1992