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Title: Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites

Abstract

The identification of deep-level defects that act as detrimental nonradiative recombination centers is critical for optimizing the optoelectronic performance of hybrid perovskites. Although extensive studies have been devoted to revealing the nature of deep-level defects in hybrid perovskites, it is still unclear what defects are responsible for the experimentally observed nonradiative recombination rates. Employing first-principles approaches, we quantitatively show that the iodine interstitial is a dominant nonradiative recombination center in methylammonium-lead iodide. Finally, this important insight points to a target for defect engineering in order to further improve the performance of hybrid perovskites.

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1615232
Alternate Identifier(s):
OSTI ID: 1615064
Grant/Contract Number:  
SC0010689; ACI-1548562
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 101; Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Iodine interstitials; nonradiative recombination; perovskite solar cells; first-principles calculations

Citation Formats

Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, and Van de Walle, Chris G. Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.101.140101.
Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, & Van de Walle, Chris G. Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites. United States. doi:https://doi.org/10.1103/PhysRevB.101.140101
Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, and Van de Walle, Chris G. Wed . "Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites". United States. doi:https://doi.org/10.1103/PhysRevB.101.140101. https://www.osti.gov/servlets/purl/1615232.
@article{osti_1615232,
title = {Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites},
author = {Zhang, Xie and Turiansky, Mark E. and Shen, Jimmy-Xuan and Van de Walle, Chris G.},
abstractNote = {The identification of deep-level defects that act as detrimental nonradiative recombination centers is critical for optimizing the optoelectronic performance of hybrid perovskites. Although extensive studies have been devoted to revealing the nature of deep-level defects in hybrid perovskites, it is still unclear what defects are responsible for the experimentally observed nonradiative recombination rates. Employing first-principles approaches, we quantitatively show that the iodine interstitial is a dominant nonradiative recombination center in methylammonium-lead iodide. Finally, this important insight points to a target for defect engineering in order to further improve the performance of hybrid perovskites.},
doi = {10.1103/PhysRevB.101.140101},
journal = {Physical Review B},
number = 14,
volume = 101,
place = {United States},
year = {2020},
month = {4}
}

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