GaSe/ZnS异质结的结构和界面性质的第一性原理研究  

First Principles Study on the Structure and Interface Properties of GaSe/ZnS Heterostructure

作　　者：鲍爱达[1,2] 马永强 郭鑫[1,2] BAO Aida;MA Yongqiang;GUO Xin(National Key Laboratory for Electronic Measurement Technology,North University of China,Taiyuan 030051,China;Key Laboratory of Instrument Science&Dynamic Measurement of Ministry of Education,North University of China,Taiyuan 030051,China)

机构地区：[1]中北大学电子测试技术国家重点实验室,太原030051 [2]中北大学仪器科学与动态测试教育部重点实验室,太原030051

出　　处：《人工晶体学报》2024年第4期669-675,共7页Journal of Synthetic Crystals

基　　金：国家自然科学基金(62204232)。

摘　　要：本文设计了一种GaSe/ZnS范德瓦耳斯异质结构(vdWH),并用第一性原理计算系统地分析了该异质结构的几何、电子、输运性质。通过结合能、声子谱、从头算分子动力学(AIMD)模拟验证了所构建GaSe/ZnS范德瓦耳斯异质结构的稳定性。详细计算了GaSe/ZnS vdWH界面性质中的平面平均电子密度差和平均静电势。结果表明,GaSe/ZnS vdWH是一种直接带隙为2.19 eV,载流子迁移率较高的异质结构。其中,沿x方向的电子迁移率可达1394.63 cm^(2)·V^(-1)·s^(-1),而沿y方向的电子迁移率可达1913.18 cm^(2)·V^(-1)·s^(-1),性能优异,有望应用于电子纳米器件。In this paper,a new GaSe/ZnS van der Waals heterostructure(vdWH)is devised and subjected to systematic analysis through first principles calculations in terms of its geometric,electronic and transport properties.The stability of GaSe/ZnS vdWH is verified through binding energy,phonon spectrum,and ab initio molecular dynamics(AIMD)simulation.Additionally,detailed calculations of plane average electron density difference and average electrostatic potential in the features of GaSe/ZnS vdWH interface are provided.The results show that GaSe/ZnS vdWH comprises a heterostructure with a direct band gap of 2.19 eV and high carrier mobility.Among them,the electron mobility along the x direction reaches 1394.63 cm 2·V^(-1)·s^(-1),while the electron mobility along the y direction reaches 1913.18 cm 2·V^(-1)·s^(-1),demonstrating excellent performance and potential applications in electronic nano devices.

关 键 词：第一性原理 密度泛函理论 GaSe/ZnS范德瓦耳斯异质结构 声子色散谱 载流子迁移率 

分 类 号：O482[理学—固体物理] O469[理学—物理] G312[文化科学]