Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites

Zhang, Xie; Turiansky, Mark E.; Shen, Jimmy-Xuan; Van de Walle, Chris G.

doi:10.1103/PhysRevB.101.140101

Iodine interstitials as a cause of nonradiative recombination in hybrid perovskites

Journal Article · Wed Apr 15 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.140101· OSTI ID:1615232

^[1]; Turiansky, Mark E. ^[2]; Shen, Jimmy-Xuan ^[2]; Van de Walle, Chris G. ^[2]

Univ. of California, Santa Barbara, CA (United States); University of California, Santa Barbara
Univ. of California, Santa Barbara, CA (United States)

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0010689

OSTI ID:: 1615232

Alternate ID(s):: OSTI ID: 1615064
OSTI ID: 1837849

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 14 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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