Defect tolerance in halide perovskites: A first-principles perspective
Abstract
In recent years, the impressive photovoltaic performance of halide perovskites has been commonly attributed to their defect tolerance. This attribution is seemingly intuitive and has been widely promoted in the field, though it has not been rigorously assessed. In this Perspective, we critically discuss the proposition of defect tolerance in halide perovskites based on first-principles calculations. We show that halide perovskites actually do suffer from defect-assisted nonradiative recombination, i.e., they are not defect tolerant. The nonradiative recombination rates in halide perovskites are comparable to or even greater than those in more conventional semiconductors. We note that to obtain accurate defect properties in halide perovskites, the level of theory and computational details are highly important, which was previously not sufficiently recognized. A distinctive feature of halide perovskites is that they can be grown with moderate defect densities using low-cost deposition techniques. But, similar to the case of conventional semiconductors, defect engineering is still key to improving the efficiency of perovskite solar cells.
- Authors:
-
[1];
[2];
[2];
[2]
- Beijing Computational Science Research Center (China); Univ. of California, Santa Barbara, CA (United States)
- 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)
- OSTI Identifier:
- 1845947
- Alternate Identifier(s):
- OSTI ID: 1846821
- Grant/Contract Number:
- SC0010689
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 131; Journal Issue: 9; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY
Citation Formats
Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, and Van de Walle, Chris G. Defect tolerance in halide perovskites: A first-principles perspective. United States: N. p., 2022.
Web. doi:10.1063/5.0083686.
Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, & Van de Walle, Chris G. Defect tolerance in halide perovskites: A first-principles perspective. United States. https://doi.org/10.1063/5.0083686
Zhang, Xie, Turiansky, Mark E., Shen, Jimmy-Xuan, and Van de Walle, Chris G. Mon .
"Defect tolerance in halide perovskites: A first-principles perspective". United States. https://doi.org/10.1063/5.0083686. https://www.osti.gov/servlets/purl/1845947.
@article{osti_1845947,
title = {Defect tolerance in halide perovskites: A first-principles perspective},
author = {Zhang, Xie and Turiansky, Mark E. and Shen, Jimmy-Xuan and Van de Walle, Chris G.},
abstractNote = {In recent years, the impressive photovoltaic performance of halide perovskites has been commonly attributed to their defect tolerance. This attribution is seemingly intuitive and has been widely promoted in the field, though it has not been rigorously assessed. In this Perspective, we critically discuss the proposition of defect tolerance in halide perovskites based on first-principles calculations. We show that halide perovskites actually do suffer from defect-assisted nonradiative recombination, i.e., they are not defect tolerant. The nonradiative recombination rates in halide perovskites are comparable to or even greater than those in more conventional semiconductors. We note that to obtain accurate defect properties in halide perovskites, the level of theory and computational details are highly important, which was previously not sufficiently recognized. A distinctive feature of halide perovskites is that they can be grown with moderate defect densities using low-cost deposition techniques. But, similar to the case of conventional semiconductors, defect engineering is still key to improving the efficiency of perovskite solar cells.},
doi = {10.1063/5.0083686},
journal = {Journal of Applied Physics},
number = 9,
volume = 131,
place = {United States},
year = {Mon Mar 07 00:00:00 EST 2022},
month = {Mon Mar 07 00:00:00 EST 2022}
}
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