GeS/MoS2异质结电子结构及光学性能的第一性原理研究

摘要/Abstract

摘要： 以MoS₂、GeS为代表的二维层状材料在光学、电学等方面表现出优异的物理性能。如何将两者的优良性能结合,同时获得具有新的协同功能的复合材料对电子器件的发展和应用具有重要意义。本文采用密度泛函理论的第一性原理计算方法,对GeS/MoS₂异质结的电子结构及光学性质进行了系统研究,并探索了界面间距、应变和电场对异质结电子结构和光学性能的影响。研究结果表明,GeS/MoS₂异质结是Ⅱ型能带排列,该能带排列有利于光生电子-空穴对的分离。进一步研究发现,通过应变和电场等手段可以实现对GeS/MoS₂异质结能带排列及光吸收系数的有效调控。该研究结果表明GeS/MoS₂异质结在光催化、光电器件等领域具有潜在的应用,为设计与制备GeS/MoS₂相关的光电器件提供了理论指导。

关键词: GeS/MoS₂异质结, 二维层状材料, 电子结构, 光学性能, 界面间距, 应变, 电场, 第一性原理

Abstract: Two-dimensional layered materials represented by MoS₂ and GeS exhibit excellent physical properties in optical and electrical aspects. How to combine the excellent properties of the two materials and obtain composite materials with new synergistic functions are of great significance to the development and application of electronic devices. This work uses the first-principles calculation method of density functional theory to systematically study the electronic structures and optical properties of GeS/MoS₂ heterojunctions, at the same time, the influence of interface distance, strain and electric field on the electronic structures and the optical properties of the heterojunctions was also explored. The research results show that the GeS/MoS₂ heterojunctions is a type Ⅱ band arrangement, which is conducive to the separation of photogenerated electron-hole pairs. Further research found that the band arrangement and light absorption coefficient of GeS/MoS₂ heterojunctions can be effectively controlled by means of strain and electric field. The research results show that GeS/MoS₂ heterojunctions has potential applications in photocatalysis, optoelectronic devices and other fields, and the research in this paper provides theoretical guidance for the design and preparation of GeS/MoS₂ related optoelectronic devices.

Key words: GeS/MoS₂ heterojunction, two-dimensional layered material, electronic structure, optical property, interlayer distance, strain, electric field, first-principle

中图分类号:

O472

梁志华, 谭秋红, 王前进, 刘应开. GeS/MoS₂异质结电子结构及光学性能的第一性原理研究[J]. 人工晶体学报, 2022, 51(3): 459-470.

LIANG Zhihua, TAN Qiuhong, WANG Qianjin, LIU Yingkai. First-Principles Study on the Electronic Structure and Optical Properties of GeS/MoS₂ Heterojunction[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 459-470.

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GeS/MoS₂异质结电子结构及光学性能的第一性原理研究

First-Principles Study on the Electronic Structure and Optical Properties of GeS/MoS₂ Heterojunction

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