SnO2(110)/FAPbBrI2(001)界面电子结构与光学性质的第一性原理研究

摘要/Abstract

摘要： 通过基于密度泛函理论的第一性原理对SnO₂(110)/FAPbBrI₂(001)界面的电子结构及光学性质进行了研究。FAPbBrI₂是带隙值为1.58 eV的直接带隙半导体材料,通过构建SnO₂(110)和FAPbBrI₂(001)的界面模型,发现其晶格失配率为4.28%,界面结合能为-0.116 eV/Å²,说明此界面结构可以稳定存在。通过态密度(DOS)分析SnO₂(110)/FAPbBrI₂(001)界面的电子结构,发现了主要由界面处O 2p、I 5p、Br 4p、Pb 6p轨道电子杂化形成的界面态。差分电荷密度及Bader电荷分析结果说明在界面处存在明显的电荷转移,这促进了界面处原子之间的成键,提高了界面稳定性。同时,有效的电荷分离也使SnO₂(110)/FAPbBrI₂(001)界面的光吸收系数相比于SnO₂(110)表面和FAPbBrI₂(001)表面有了明显提升。

关键词: 第一性原理, 钙钛矿材料, SnO₂(110)/FAPbBrI₂(001)界面, 电子结构, 光学性质, 界面态

Abstract: The electronic structure and optical properties of SnO₂(110)/FAPbBrI₂(001) interface were studied using first-principles based on density functional theory (DFT). FAPbBrI₂ is a direct bandgap semiconductor material with a bandgap value of 1.58 eV. By constructing a model of the interface between SnO₂(110) and FAPbBrI₂(001), the lattice mismatch is found to be 4.28%, and the interface binding energy is -0.116 eV/Å², indicating the stability of this interface structure. Through the analysis of the density of states (DOS) of SnO₂(110)/FAPbBrI₂(001) interface, it was discovered that interface states primarily originated from hybridization of O 2p, I 5p, Br 4p, and Pb 6p orbital electrons at the interface. Charge density difference and Bader charge analysis reveal significant charge transfer at the interface, promoting bonding between the interface atoms and enhancing interface stability. And effective charge separation led to a significant improvement in the absorption coefficient of the SnO₂(110)/FAPbBrI₂(001) interface compared to the surfaces of SnO₂(110) and FAPbBrI₂(001).

Key words: first-principle, perovskite material, SnO₂ (110)/FAPbBrI₂ (001) interface, electronic structure, optical property, interface state

中图分类号:

O469

李丽华, 周龙杰, 刘硕, 王航, 黄金亮. SnO₂(110)/FAPbBrI₂(001)界面电子结构与光学性质的第一性原理研究[J]. 人工晶体学报, 2024, 53(7): 1239-1248.

LI Lihua, ZHOU Longjie, LIU Shuo, WANG Hang, HUANG Jinliang. First-Principles Study on Electronic Structure and Optical Properties of SnO₂ (110)/FAPbBrI₂ (001) Interface[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1239-1248.

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SnO₂(110)/FAPbBrI₂(001)界面电子结构与光学性质的第一性原理研究

First-Principles Study on Electronic Structure and Optical Properties of SnO₂ (110)/FAPbBrI₂ (001) Interface

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