Correctly Assessing Defect Tolerance in Halide Perovskites

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

doi:10.1021/acs.jpcc.0c01324

Title: Correctly Assessing Defect Tolerance in Halide Perovskites

Journal Article · Tue Feb 25 00:00:00 EST 2020 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.0c01324· OSTI ID:1601528

^[1]; Turiansky, Mark E. ^[1];

^[1]

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

The notion of “defect tolerance” has often been invoked to explain the excellent performance of halide perovskites in optoelectronic applications. However, this concept has not been rigorously defined or assessed. A common interpretation is that all of the energetically favorable intrinsic defects are shallow. On the basis of examples in the prototypical halide perovskite CsPbI₃, we show that this is not the case. The antisite defects Pb_I and I_Pb are energetically favorable, but also have levels deep in the band gap. Still, because of strong anharmonicity, they are not efficient nonradiative recombination centers. Here, our study demonstrates how to correctly evaluate the “defect tolerance” of halide perovskites.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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

OSTI ID:: 1601528

Journal Information:: Journal of Physical Chemistry. C, Vol. 124, Issue 11; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Halide perovskites
Defect tolerance
Nonradiative recombination
First-principles calculations
Defects
Energy levels
Recombination
Potential energy
Perovskites

Title: Correctly Assessing Defect Tolerance in Halide Perovskites

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