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 · 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]

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.

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Research Organization:: Brookhaven National Lab. (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

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