Cation and anion immobilization through chemical bonding enhancement with fluorides for stable halide perovskite solar cells

Nengxu Li, Shuxia Tao, Yihua Chen, Xiuxiu Niu, Chidozie K. Onwudinanti, Chen Hu, Zhiwen Qiu, Ziqi Xu, Guanhaojie Zheng, Ligang Wang, Yu Zhang, Liang Li, Huifen Liu, Yingzhuo Lun, Jiawang Hong, Xueyun Wang, Yuquan Liu, Haipeng Xie, Yongli Gao, Yang Bai, Shihe Yang, Geert Brocks, Qi Chen and Huanping Zhou ()
Additional contact information
Nengxu Li: Peking University
Shuxia Tao: Eindhoven University of Technology
Yihua Chen: Peking University
Xiuxiu Niu: Beijing Institute of Technology
Chidozie K. Onwudinanti: Center for Computational Energy Research, DIFFER—Dutch Institute for Fundamental Energy Research
Chen Hu: The Hong Kong University of Science and Technology
Zhiwen Qiu: Peking University
Ziqi Xu: Peking University
Guanhaojie Zheng: Peking University
Ligang Wang: Peking University
Yu Zhang: Peking University
Liang Li: Peking University
Huifen Liu: Peking University
Yingzhuo Lun: Beijing Institute of Technology
Jiawang Hong: Beijing Institute of Technology
Xueyun Wang: Beijing Institute of Technology
Yuquan Liu: Central South University
Haipeng Xie: Central South University
Yongli Gao: Central South University
Yang Bai: Beijing Institute of Technology
Shihe Yang: The Hong Kong University of Science and Technology
Geert Brocks: Eindhoven University of Technology
Qi Chen: Beijing Institute of Technology
Huanping Zhou: Peking University

Nature Energy, 2019, vol. 4, issue 5, 408-415

Abstract: Abstract Defects play an important role in the degradation processes of hybrid halide perovskite absorbers, impeding their application for solar cells. Among all defects, halide anion and organic cation vacancies are ubiquitous, promoting ion diffusion and leading to thin-film decomposition at surfaces and grain boundaries. Here, we employ fluoride to simultaneously passivate both anion and cation vacancies, by taking advantage of the extremely high electronegativity of fluoride. We obtain a power conversion efficiency of 21.46% (and a certified 21.3%-efficient cell) in a device based on the caesium, methylammonium (MA) and formamidinium (FA) triple-cation perovskite (Cs0.05FA0.54MA0.41)Pb(I0.98Br0.02)3 treated with sodium fluoride. The device retains 90% of its original power conversion efficiency after 1,000 h of operation at the maximum power point. With the help of first-principles density functional theory calculations, we argue that the fluoride ions suppress the formation of halide anion and organic cation vacancies, through a unique strengthening of the chemical bonds with the surrounding lead and organic cations.

Date: 2019
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DOI: 10.1038/s41560-019-0382-6

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