卤化物钙钛矿电子结构的理论研究述评

IF 2.9 4区工程技术 Q2 CHEMISTRY, MULTIDISCIPLINARY

Korean Journal of Chemical Engineering Pub Date : 2024-11-27 DOI:10.1007/s11814-024-00336-6

Seongyeon Hwang, Wooyeon Kim, Kyeounghak Kim, Min Jae Ko

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引用次数: 0

摘要

卤化物钙钛矿具有高光吸收、低成本和高电荷迁移率等优点，可用于下一代太阳能电池。了解卤化物钙钛矿的能级对光电应用至关重要。近年来，密度泛函理论（DFT）计算被广泛用于考虑该材料各组分的电子结构来计算能级。在本文中，我们讨论了卤化物钙钛矿中能级变化的起源，涉及到(1)结构变化，(2)原子轨道能级，以及(3)基于DFT计算的原子间相互作用。基于本文的研究结果，我们为钙钛矿太阳能电池的合理设计提供了有益的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Theoretical Studies on the Electronic Structures of Halide Perovskites: A Critical Review

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 findings of this review, we provide useful insights for the rational design of perovskite solar cells.

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来源期刊

Korean Journal of Chemical Engineering 工程技术-工程：化工

CiteScore

4.60

自引率

11.10%

发文量

310

审稿时长

4.7 months

期刊介绍： The Korean Journal of Chemical Engineering provides a global forum for the dissemination of research in chemical engineering. The Journal publishes significant research results obtained in the Asia-Pacific region, and simultaneously introduces recent technical progress made in other areas of the world to this region. Submitted research papers must be of potential industrial significance and specifically concerned with chemical engineering. The editors will give preference to papers having a clearly stated practical scope and applicability in the areas of chemical engineering, and to those where new theoretical concepts are supported by new experimental details. The Journal also regularly publishes featured reviews on emerging and industrially important subjects of chemical engineering as well as selected papers presented at international conferences on the subjects.