ISSN: 0256-1115 (print version) ISSN: 1975-7220 (electronic version)
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English
Conflict of Interest
In relation to this article, we declare that there is no conflict of interest.
Publication history
Received September 17, 2024
Accepted November 8, 2024
articles This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
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Theoretical Studies on the Electronic Structures of Halide Perovskites: A Critical Review

Korean Journal of Chemical Engineering, December 2024, 41(14), 3737-3749(13), https://doi.org/10.1007/s11814-024-00336-6

Abstract

Halide perovskites have the advantages of high light absorption, low cost, and high charge mobility for applications in

next-generation solar cells. Understanding the energy levels of halide perovskites is crucial for optoelectronic applications.

Recently, density functional theory (DFT) calculations have been widely used for calculating energy levels by considering

the electronic structure of each component of this material. In this review, we discuss the origins of the changes in the energy

levels in halide perovskites in relation to (1) structural changes, (2) atomic orbital levels, and (3) interatomic interactions

based on the DFT calculations. Based on the fi ndings of this review, we provide useful insights for the rational design of

perovskite solar cells.

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