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
鲍爱达 1马永强 1郭鑫1
作者信息
- 1. 中北大学电子测试技术国家重点实验室,太原 030051;中北大学仪器科学与动态测试教育部重点实验室,太原 030051
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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1 394.63 cm2·V-1·s-1,而沿v方向的电子迁移率可达1 913.18 cm2·V-1·s-1,性能优异,有望应用于电子纳米器件.
Abstract
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 1 394.63 cm2·V-1·s-1,while the electron mobility along the y direction reaches 1 913.18 cm2·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Key words
first principle/density functional theory/GaSe/ZnS van der Waals heterostructure/phonon dispersion spectrum/carrier mobility引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据