Synergy Between Dynamic Behavior of Hydrogen Defects and Non‐Radiative Recombination in Metal‐Halide Perovskites

Author:

Zhou Wencai1,Zhou Rongkun1,Chen Xiaoqing1,Zhou Zixiao1,He Yongcai1,Qian Cheng2,Yan Hui1,Zheng Zilong1ORCID,Zhang Yongzhe1,Yan He3

Affiliation:

1. College of Materials Science and Engineering, Faculty of Information Technology Beijing University of Technology Beijing 100124 P. R. China

2. School of Mathematics Southeast University Nanjing Jiangsu 211189 P. R. China

3. Department of Chemistry, Hong Kong University of Science and Technology Clear Water Bay Kowloon Hong Kong 999077 P. R. China

Abstract

AbstractIn organic‐inorganic hybrid perovskite solar cells (PSCs), hydrogen defects introduce deep‐level trap states, significantly influencing non‐radiative recombination processes. Those defects are primarily observed in MA‐PSCs rather than FA‐PSCs. As a result, MA‐PSCs demonstrated a lower efficiency of 23.6% compared to 26.1% of FA‐PSCs. In this work, both hydrogen vacancy (VH) and hydrogen interstitial (Hi) defects in MAPbI3 bulk and on surfaces, respectively are investigated. i) Bulk VH defects have dramatic impact on non‐radiative recombination, with lifetime varying from 67 to 8 ns, depending on whether deprotonated MA0 are ion‐bonded or not. ii) Surface H‐defects exhibited an inherent self‐healing mechanism through a chemical bond between MA0 and Pb2+, indicating a self‐passivation effect. iii) Both VH and Hi defects can be mitigated by alkali cation passivation; while large cations are preferable for VH passivation, given strong binding energy of cation/perovskite, as well as, weak band edge non‐adiabatic couplings; and small cations are suited for Hi passivation, considering the steric hindrance effect. The dual passivation strategy addressed diverse experimental outcomes, particularly in enhancing performance associated with cation selections. The dynamic connection between hydrogen defects and non‐radiative recombination is elucidated, providing insights into hydrogen defect passivation essential for high‐performance PSCs fabrication.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Beijing Municipality

Publisher

Wiley

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