用第一性原理分析两维半导体材料WSe2电学和动力学性质  

Analysis of Electrical and Dynamic Properties of Two-dimensional Semiconductor Material WSe_(2) by First Principles

作　　者：张丽琴[1] 徐士涛[1] 张金锋[1] 李明[1] ZHANG Liqin;XU Shitao;ZHANG Jinfeng;LI Ming(School of Physics and Electronic Information,Huaibei Normal University,235000,Huaibei,Anhui,China)

机构地区：[1]淮北师范大学物理与电子信息学院,安徽淮北235000

出　　处：《淮北师范大学学报（自然科学版）》2022年第3期26-30,共5页Journal of Huaibei Normal University：Natural Sciences

基　　金：国家自然科学基金(51973078);淮北师范大学教学研究项目(2020xjxyj013);淮北师范大学校级一流精品课程建设项目(2020xylkc009);安徽省质量工程项目(2020zyrc143,2020SJJXSFK2147,2021jyxm1344,2021sysxx027);淮北师范大学校级质量工程项目(jys19082);2020年安徽省高校优秀拔尖人才培育项目(gxgwfx2020037)。

摘　　要：应用第一性原理,研究两维p-n结半导体材料二硒化乌(WSe_(2))体相及其电子结构和动力学性质.结果显示,从体相的间接带隙到两维平面的直接带隙的改变,得益于形成的p-n结改变载流子浓度输运方式及其强烈的轨道自旋耦合作用.零压下布里渊区的声子色散曲线没有虚频,证明动力学性质是稳定的.最近邻原子间相互作用致使G点两声学模频率为零,两光学膜频率兼并.随着压强的增加色散曲线出现明显的虚频.通过理论分析,可以为两维平面载流子的输运电子学和光子学方面提供理论支持.By using the first principle calculation method of density function theory,the electronic structure,dynamic and two-dimensional plane properties of WSe_(2)eare simulated.The change from the indirect band gap of bulk phase to the direct band gap of two-dimensional plane is due to the formation of p-n junction,which alters the carrier concentration transport mode and the strong orbital spin coupling.The phonon dispersion curves have no virtual frequency,which proves the dynamic properties are stable throughout the Brillouin region under zero pressure.The interaction between the nearest neighbor atoms results in the zero frequency of the two acoustic modes of the G-point,and the frequency of the two optical films merging.With the increase of the pressure,the dispersion curve appears obvious virtual frequency.The theoretical analysis can provide support for the transport of two-dimensional planar carriers in electronics and photonics.

关 键 词：P-N结 电子结构 色散关系 

分 类 号：O469[理学—凝聚态物理]