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

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

Journal Article · Thu Aug 20 00:00:00 EDT 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]; ^[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)

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

Sponsoring Organization:: Alfred Kordelin Foundation; Institute for Soldier Nanotechnology (ISN); National Aeronautics and Space Administration (NASA); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: EE0007535; SC0012704

OSTI ID:: 1670673

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

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

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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