Iodine Vacancies do not Cause Nonradiative Recombination in Halide Perovskites

Zhang, Jingda; Zhang, Xie; Turiansky, Mark E.; Van de Walle, Chris G.

doi:10.1103/prxenergy.2.013008

Iodine Vacancies do not Cause Nonradiative Recombination in Halide Perovskites

Journal Article · Fri Mar 24 00:00:00 EDT 2023 · PRX Energy

DOI:https://doi.org/10.1103/prxenergy.2.013008· OSTI ID:1966293

Zhang, Jingda ^[1]; ^[2]; ^[3]; ^[3]

Univ. of California, Santa Barbara, CA (United States); National Univ. of Singapore (Singapore); University of California Santa Barbara
Beijing Computational Science Research Center (China)
Univ. of California, Santa Barbara, CA (United States)

The iodine vacancy (V_I) has frequently been discussed as a strong nonradiative recombination center in halide perovskites. This proposition was mainly based on the presence of charge-state transition levels in the band gap, as found in early first-principles calculations. In this work, we perform accurate hybrid-density-functional calculations for V_I in CsPbI₃, CsSnI₃, and CsGeI₃ and find that V_I does not have any transition levels in the band gap in CsPbI₃, in contrast to the results from calculations based on semilocal functionals. The iodine vacancy V_I does introduce levels in the band gap in CsSnI₃ and CsGeI₃, but our explicitly computed nonradiative capture coefficients demonstrate that V_I has a negligible impact on nonradiative recombination. Our study corrects a misunderstanding of the role of V_I in the iodide-based perovskites, and shifts the focus toward identifying and mitigating actual recombination centers in order to further improve the optoelectronic performance.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0010689

OSTI ID:: 1966293

Journal Information:: PRX Energy, Journal Name: PRX Energy Journal Issue: 1 Vol. 2; ISSN 2768-5608

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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