Layer-dependent transport and optoelectronic properties in 2D all-inorganic Ruddlesden–Popper perovskite Cs2PbBr4

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2024-08-13 DOI:10.1016/j.chemphys.2024.112419

Jing Shi , Chang Han , Siyuan Dong , Haibo Niu , Youzhang Zhu , Yachao Liu , Vei Wang

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Abstract

In recent years, two-dimensional (2D) all-inorganic Ruddlesden–Popper (RP) perovskites have attracted significant research attention. In this study, the electronic and carrier transport properties of 2D layered RP perovskite Cs₂PbBr₄ are studied by DFT calculations. The carrier mobility of the RP perovskite Cs₂PbBr₄ layers are studied based on deformation-potential (DP) theory. We found that the carrier mobility in 2D Cs₂PbBr₄ layers are enhanced as the number of layers increases. For trilayer Cs₂PbBr₄ the electron mobility reaches 7588.7 cm²V⁻¹s⁻¹, which is much higher than the widely studied bulk MAPbI₃ (1500 cm²V⁻¹s⁻¹). In addition, the exciton binding energies are also calculated. Our work proves that the 2D RP perovskite Cs₂PbBr₄ layers are potential candidates for the photoelectronic devices applications.

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二维无机 Ruddlesden-Popper 包晶 Cs2PbBr4 中的层依赖传输和光电特性

近年来，二维（2D）全无机 Ruddlesden-Popper（RP）包晶引起了广泛的研究关注。本研究通过 DFT 计算研究了二维层状 RP 包晶 Cs2PbBr4 的电子和载流子输运特性。基于变形电位（DP）理论研究了 RP 包晶 Cs2PbBr4 层的载流子迁移率。我们发现，二维 Cs2PbBr4 层中的载流子迁移率随着层数的增加而增强。对于三层 Cs2PbBr4，电子迁移率达到 7588.7 cm2V-1s-1，远高于广泛研究的块状 MAPbI3（1500 cm2V-1s-1）。此外，我们还计算了激子结合能。我们的工作证明，二维 RP 包晶 Cs2PbBr4 层是光电子器件应用的潜在候选材料。

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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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.