Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells

Chongwen Li; Xiaoming Wang; Enbing Bi; Fangyuan Jiang; So Min Park; You Li; Lei Chen; Zaiwei Wang; Lewei Zeng; Hao Chen; Yanjiang Liu; Corey R Grice; Abasi Abudulimu; Jaehoon Chung; Yeming Xian; Tao Zhu; Huagui Lai; Bin Chen; Randy J Ellingson; Fan Fu; David S Ginger; Zhaoning Song; Edward H Sargent; Yanfa Yan

doi:10.1126/science.ade3970

Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells

Science. 2023 Feb 17;379(6633):690-694. doi: 10.1126/science.ade3970. Epub 2023 Feb 16.

Authors

Chongwen Li¹, Xiaoming Wang¹, Enbing Bi¹, Fangyuan Jiang², So Min Park³, You Li¹, Lei Chen¹, Zaiwei Wang³, Lewei Zeng³, Hao Chen³, Yanjiang Liu³, Corey R Grice^{1

4}, Abasi Abudulimu¹, Jaehoon Chung¹, Yeming Xian¹, Tao Zhu¹, Huagui Lai⁵, Bin Chen^{3

6}, Randy J Ellingson¹, Fan Fu⁵, David S Ginger², Zhaoning Song¹, Edward H Sargent^{3

6

7}, Yanfa Yan¹

Affiliations

¹ Department of Physics and Astronomy and Wright Center for Photovoltaics Innovation and Commercialization, The University of Toledo, Toledo, OH 43606, USA.
² Department of Chemistry, University of Washington, Seattle, WA 98195, USA.
³ The Edward S. Rogers Department of Electrical and Computer Engineering, University of Toronto, Toronto, ON M5S 3G4, Canada.
⁴ Center for Materials and Sensors Characterization, The University of Toledo, Toledo, OH 43606, USA.
⁵ Laboratory for Thin Films and Photovoltaics, Empa-Swiss Federal Laboratories for Materials Science and Technology, Dübendorf 8600, Switzerland.
⁶ Department of Chemistry, Northwestern University, Evanston, IL 60208, USA.
⁷ Department of Electrical and Computer Engineering, Northwestern University, Evanston, IL 60208, USA.

PMID: 36795809
DOI: 10.1126/science.ade3970

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.