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.
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- Univ. of Toledo, OH (United States)
- Univ. of Washington, Seattle, WA (United States)
- Univ. of Toronto, ON (Canada)
- Empa–Swiss Federal Laboratories for Materials Science and Technology, Dübendorf (Switzerland)
- Univ. of Toronto, ON (Canada); Northwestern Univ., Evanston, IL (United States)
- Publication Date:
- Research Org.:
- Univ. of Toledo, OH (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; US Department of the Navy, Office of Naval Research
- OSTI Identifier:
- 1959189
- Grant/Contract Number:
- EE0008970; EE0008753; AC02-05CH11231; NO0014-20-1-2572
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Science
- Additional Journal Information:
- Journal Volume: 379; Journal Issue: 6633; Journal ID: ISSN 0036-8075
- Publisher:
- AAAS
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY
Citation Formats
Li, Chongwen, Wang, Xiaoming, Bi, Enbing, Jiang, Fangyuan, Park, So Min, Li, You, Chen, Lei, Wang, Zaiwei, Zeng, Lewei, Chen, Hao, Liu, Yanjiang, Grice, Corey R., Abudulimu, Abasi, Chung, Jaehoon, Xian, Yeming, Zhu, Tao, Lai, Huagui, Chen, Bin, Ellingson, Randy J., Fu, Fan, Ginger, David S., Song, Zhaoning, Sargent, Edward H., and Yan, Yanfa. Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells. United States: N. p., 2023.
Web. doi:10.1126/science.ade3970.
Li, Chongwen, Wang, Xiaoming, Bi, Enbing, Jiang, Fangyuan, Park, So Min, Li, You, Chen, Lei, Wang, Zaiwei, Zeng, Lewei, Chen, Hao, Liu, Yanjiang, Grice, Corey R., Abudulimu, Abasi, Chung, Jaehoon, Xian, Yeming, Zhu, Tao, Lai, Huagui, Chen, Bin, Ellingson, Randy J., Fu, Fan, Ginger, David S., Song, Zhaoning, Sargent, Edward H., & Yan, Yanfa. Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells. United States. https://doi.org/10.1126/science.ade3970
Li, Chongwen, Wang, Xiaoming, Bi, Enbing, Jiang, Fangyuan, Park, So Min, Li, You, Chen, Lei, Wang, Zaiwei, Zeng, Lewei, Chen, Hao, Liu, Yanjiang, Grice, Corey R., Abudulimu, Abasi, Chung, Jaehoon, Xian, Yeming, Zhu, Tao, Lai, Huagui, Chen, Bin, Ellingson, Randy J., Fu, Fan, Ginger, David S., Song, Zhaoning, Sargent, Edward H., and Yan, Yanfa. Thu .
"Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells". United States. https://doi.org/10.1126/science.ade3970. https://www.osti.gov/servlets/purl/1959189.
@article{osti_1959189,
title = {Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells},
author = {Li, Chongwen and Wang, Xiaoming and Bi, Enbing and Jiang, Fangyuan and Park, So Min and Li, You and Chen, Lei and Wang, Zaiwei and Zeng, Lewei and Chen, Hao and Liu, Yanjiang and Grice, Corey R. and Abudulimu, Abasi and Chung, Jaehoon and Xian, Yeming and Zhu, Tao and Lai, Huagui and Chen, Bin and Ellingson, Randy J. and Fu, Fan and Ginger, David S. and Song, Zhaoning and Sargent, Edward H. and Yan, Yanfa},
abstractNote = {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.},
doi = {10.1126/science.ade3970},
journal = {Science},
number = 6633,
volume = 379,
place = {United States},
year = {Thu Feb 16 00:00:00 EST 2023},
month = {Thu Feb 16 00:00:00 EST 2023}
}
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