@article{c997938477ad4e5e94623b77a4caac28,
title = "Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells",
abstract = "Lewis base molecules that bind undercoordinated lead atoms at interfaces and grain boundaries (GBs) are known to enhance the durability of metal halide perovskite solar cells (PSCs). Using density functional theory calculations, we found that phosphine-containing molecules have the strongest binding energy among members of a library of Lewis base molecules studied herein. Experimentally, we found that the best inverted PSC treated with 1, 3-bis(diphenylphosphino)propane (DPPP), a diphosphine Lewis base that passivates, binds, and bridges interfaces and GBs, retained a power conversion efficiency (PCE) slightly higher than its initial PCE of ~23% after continuous operation under simulated AM1.5 illumination at the maximum power point and at ~40°C for >3500 hours. DPPP-treated devices showed a similar increase in PCE after being kept under open-circuit conditions at 85°C for >1500 hours.",
author = "Chongwen Li and Xiaoming Wang and Enbing Bi and Fangyuan Jiang and Park, {So Min} and You Li and Lei Chen and Zaiwei Wang and Lewei Zeng and Hao Chen and Yanjiang Liu and Grice, {Corey R.} and Abasi Abudulimu and Jaehoon Chung and Yeming Xian and Tao Zhu and Huagui Lai and Bin Chen and Ellingson, {Randy J.} and Fan Fu and Ginger, {David S.} and Zhaoning Song and Sargent, {Edward H.} and Yanfa Yan",
note = "Funding Information: C.L. acknowledges D. Luo for important discussions about the XPS analysis. Funding: This material is based on work supported by the US Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy (EERE) under the Solar Energy Technologies Office awards DE-EE0008970 and DE-EE0008753 and by the US Air Force Research Laboratory under agreement FA9453-21-C-0056. The contributions of F.J. and D.S.G., focusing on hyperspectral imaging for cell metrology, are based primarily on work supported by EERE under the Solar Energy Technologies Office (award DE-EE0009528) as well as institutional support from the B. Seymour Rabinovitch Endowment and the state of Washington. DFT calculations were supported by the Center for Hybrid Organic-Inorganic Semiconductors for Energy (CHOISE), an Energy Frontier Research Center funded by the Office of Basic Energy Sciences, Office of Science, within the US Department of Energy and the National Science Foundation under contract DMR-1807818. The DFT calculations were performed using computational resources sponsored by the Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy and located at the National Renewable Energy Laboratory and the DOS calculations used resources of the National Energy Research Scientific Computing Center (NERSC), a US Department of Energy Office of Science User Facility located at Lawrence Berkeley National Laboratory, operated under contract DE-AC02-05CH11231 using NERSC award BES-ERCAP0017591. The US Government is authorized to reproduce and distribute reprints for governmental purposes notwithstanding any copyright notation thereon. The views expressed are those of the authors and do not reflect the official guidance or position of the United States government, the Department of Defense, or of the United States Air Force. The appearance of external hyperlinks does not constitute endorsement by the United States Department of Defense (DoD) of the linked websites, or the information, products, or services contained therein. The DoD does not exercise any editorial, security, or other control over the information you may find at these locations. Approved for public release; distribution is unlimited. Public Affairs release approval #AFRL-2022-3776. E.H.S. acknowledges support from the US Department of the Navy, Office of Naval Research (grant NO0014-20-1-2572). Author contributions: C.L. and Y.Y. conceived of the idea. Y.Y. supervised the projects and process. C.L., S.M.P., and E.B. fabricated perovskite films and devices for characterization and performance measurement. X.W. and Y.X. carried out DFT calculations. C.L., L.C., T.Z., and L.Z. carried out SEM, ultraviolet-visible, and XRD measurements and data analysis. Z.S. carried out time-resolved mass spectroscopy measurements and data analysis. F.J. and D.S.G. carried out hyperspectral microscope measurements and associated data analysis. C.L. and J.C. prepared NiOx substrates. Y.Li carried out stability tests and data analysis. Z.W., Y.Liu, and H.C. carried out XPS measurements and data analysis. H.L. and F.F. carried out the TOF-SIMS measurements and data analysis. C.R.G. carried out tensile force measurements and data analysis. A.A. and R.J.E. carried out the PL and TRPL measurements and data analysis. C.L., X.W., Z.S., and Y.Y. wrote the first draft of the manuscript. E.H.S., Y.Y., C.L., Z.S., and B.C. reviewed and edited the manuscript. All authors discussed the results and contributed to the manuscript revisions. Competing interests: C.L. and Y.Y are inventors on a patent application (no. 17038731) related to this work filed by the University of Toledo. The other authors declare no competing interests. Data and materials availability: All data are available in the main text or the supplementary materials. License information: Copyright {\textcopyright} 2023 the authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original US government works. https://www. science.org/about/science-licenses-journal-article-reuse Publisher Copyright: {\textcopyright} 2023 American Association for the Advancement of Science. All rights reserved.",
year = "2023",
month = feb,
day = "17",
doi = "10.1126/science.ade3970",
language = "English (US)",
volume = "379",
pages = "690--694",
journal = "Science",
issn = "0036-8075",
publisher = "American Association for the Advancement of Science",
number = "6633",
}