TY - JOUR
T1 - How machine learning can help select capping layers to suppress perovskite degradation
AU - Hartono, Noor Titan Putri
AU - Thapa, Janak
AU - Tiihonen, Armi
AU - Oviedo, Felipe
AU - Batali, Clio
AU - Yoo, Jason J.
AU - Liu, Zhe
AU - Li, Ruipeng
AU - Marrón, David Fuertes
AU - Bawendi, Moungi G.
AU - Buonassisi, Tonio
AU - Sun, Shijing
N1 - Funding Information:
We thank Kevin Yager and Masafumi Fukuto (Brookhaven National Laboratory) for assistance in synchrotron-based characterization; Rafael Gomez-Bombarelli (MIT), Juan-Pablo Correa-Baena (Georgia Institute of Technology), Ki-Jana B Carter (MIT), and Betar Gallant (MIT), for discussions and input in initial phase of organics screening; REN Zekun Danny and Siyu Isaac Parker TIAN (Singapore-MIT Alliance for Research and Technology) for discussion and input regarding machine-learning methods. This research used 11-BM (CMS) beamline of the National Synchrotron Light Source II, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under Contract No. DE-SC0012704. Parts of this study were performed at the Harvard University Center for Nanoscale Systems (CNS), a member of the National Nanotechnology Coordinated Infrastructure Network (NNCI), which is supported by the National Science Foundation under NSF award no. 1541959. CNS is part of Harvard University. This work also made use of the MRSEC Shared Experimental Facilities at MIT, supported by the National Science Foundation under award number DMR-1419807. This work was supported by the National Science Foundation (NSF) SusChem Grant CBET-1605547 [N.T.P.H.]; Skoltech Grant 1913/R as part of the Skoltech NGP Program [N.T.P.H.]; TOTAL SA research grant funded through MITeI Sustng Mbr 9/08, RPP [J.T., C.B., Z.L., S.S.]; Alfred Kordelin Foundation and Svenska Tekniska Vetenskaps-akademien i Finland [A.T.]; U.S. Department of Energy (DOE) under Photovoltaic Research and Development (PVRD) program under Award No. DE-EE0007535 [Z.L., F.O.]; the Institute for Soldier Nanotechnology (ISN) Grant W911NF-13-D-0001, the National Aeronautics and Space Administration (NASA) Grant NNX16AM70H [J.J.Y.]; a MISTI-Spain research grant, and Research Mobility Program in the US of UPM [D.F.M.].
Publisher Copyright:
© 2020, The Author(s).
PY - 2020/12/1
Y1 - 2020/12/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85089693572&partnerID=8YFLogxK
U2 - 10.1038/s41467-020-17945-4
DO - 10.1038/s41467-020-17945-4
M3 - Article
C2 - 32820159
AN - SCOPUS:85089693572
SN - 2041-1723
VL - 11
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 4172
ER -