基于密度泛函理论探究拉伸应变对MoS_(2)光电性能影响  

Exploring the influence of tensile strain on the optical and electrical properties of MoS_(2) based on density functional theory

作　　者：姜艳[1] 刘贵立[2] 王天爽 王佼[1] 秦汉起 韩晶晶[4] JIANG Yan;LIU Gui-Li;WANG Tian-Shuang;WANG Jiao;QIN Han-Qi;HAN Jing-Jing(Beijing Polytechnic Institute of Industry,Beijing 100042,China;Shenyang University of Technology,Shenyang 110870,China;Beijing Beike Land Limited Liability Company,Beijing 101400,China;Hezhou University,Hezhou 542899,China)

机构地区：[1]北京工业职业技术学院,北京100042 [2]沈阳工业大学,沈阳110870 [3]北京北科置地有限责任公司,北京101400 [4]贺州学院,贺州542899

出　　处：《原子与分子物理学报》2022年第2期164-168,共5页Journal of Atomic and Molecular Physics

基　　金：北京市科技一般项目(KM202010853001);辽宁省教育厅项目(LZGD2019003)。

摘　　要：本文用基于密度泛函理论的第一性原理方法研究了拉伸应变对MoS_(2)光电性能的影响.发现:稳定性最强的为本征MoS_(2),最弱的为拉伸形变为30%的MoS_(2)模型.拉伸形变使Mo-S原子键长增大,周围电荷密度降低,键强减弱,并可以一定程度上改变Mo-S原子最外层电子的杂化强度及价带顶和导带底的电子移动.不同拉伸形变MoS_(2)模型对应的反射系数,随着拉伸应变的增加,反射峰值也逐渐增大.且频率范围在8.8 eV-9.15 eV区间内,紫外光处有较高的透光率,有望用于制备紫外光传感器等材料.This paper uses a first-principles method based on density functional theory to study the effect of tensile strain on the optical and electrical properties of MoS_(2).It is found that the intrinsic MoS_(2) is the strongest stability and the weakest is the MoS_(2) model with 30%tensile deformation.Stretching deformation increases the bond length of Mo-S atoms,reduces the surrounding charge density and weakens the bond strength.It can also change the hybridization intensity of the outermost electrons of Mo-S atoms and the movement of electrons at the top and bottom of the conduction band.The reflection coefficients corresponding to the MoS_(2) models with different tensile deformations gradually increase with the increase of tensile strain.And when the frequency range is in the range of 8.8 eV-9.15 eV,the ultraviolet light has a higher transmittance,which indicates that this material is expected to be used in the preparation of ultraviolet light sensors and other devices.

关 键 词：拉伸应变 MoS_(2) 电子结构 光学性能 

分 类 号：O65[理学—分析化学]