Journal
NATURE COMMUNICATIONS
Volume 11, Issue 1, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41467-020-17945-4
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Funding
- DOE Office of Science [DE-SC0012704]
- National Science Foundation [1541959, DMR-1419807]
- National Science Foundation (NSF) SusChem Grant [CBET-1605547]
- Skoltech Grant as part of the Skoltech NGP Program [1913/R]
- TOTAL SA research grant [Mbr 9/08]
- Alfred Kordelin Foundation
- Svenska Tekniska Vetenskaps-akademien i Finland
- U.S. Department of Energy (DOE) under Photovoltaic Research and Development (PVRD) program [DE-EE0007535]
- Institute for Soldier Nanotechnology (ISN) [W911NF-13-D-0001]
- National Aeronautics and Space Administration (NASA) Grant [NNX16AM70H]
- MISTI-Spain research grant
- Research Mobility Program in the US of UPM
- NASA [NNX16AM70H, 899599] Funding Source: Federal RePORTER
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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 (MAPbI(3)) 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 MAPbI(3) film stability. The top performing organic halide, phenyltriethylammonium iodide (PTEAI), successfully extends the MAPbI(3) stability lifetime by 42 times over bare MAPbI(3) 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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