人工晶体学报2024，Vol.53Issue(4)：669-675,7.
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
摘要
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分类
数理科学引用本文复制引用
鲍爱达,马永强,郭鑫..GaSe/ZnS异质结的结构和界面性质的第一性原理研究[J].人工晶体学报,2024,53(4):669-675,7.基金项目
国家自然科学基金(62204232) （62204232）
