剪切形变下掺杂及缺陷对MoS_(2)电子结构的影响  

Effects of doping and defects on the electronic structure of MoS under shear deformation

作　　者：姜艳[1] 刘贵立[2] 秦汉起 韩瑞麒 王佼[1] 沈杰[1] JIANG Yan;LIU Gui-Li;QIN Han-Qi;HAN Rui-Qi;WANG Jiao;SHEN Jie(Beijing Polytechnic College,Beijing 100042,China;Shenyang University of Technology,Shenyang 110870,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

出　　处：《原子与分子物理学报》2021年第6期131-135,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：本文利用密度泛函理论,研究剪切形变下掺杂改性及不同类型缺陷对MoS_(2)电子结构的影响.发现:剪切形变下,MoS_(2)+P体系为相对最稳定的结构,掺杂改性相较于缺陷对模型稳定性影响更小;模型MoS_(2)+P+Se中P-Mo键易形成共价键,而其中的Se-Mo键和MoS_(2)+P-Mo-S模型中的P-Mo键,易形成离子键;掺杂使MoS_(2)模型能隙变大,而缺陷使能隙减小,且S和Mo原子共缺陷的模型带隙为0;缺陷相较于掺杂改性模型,更能使Mo原子周围增加电荷聚集度,带隙值更低,更能影响或调控模型的电子结构.This paper uses the density functional theory to study the effects of doping modification and different types of defects on the electronic structure of MoS_(2) under shear deformation.It is found that the MoS_(2)+P system is the most stable structure under shear deformation,and the doping modification has less effect than defects on the stability of the model.The P-Mo bond in the model MoS_(2)+P+Se is easy to form a covalent bond,while the Se-Mo bond and the P-Mo bond in the MoS_(2)+P-Mo-S model are easy to form ionic bonds.Doping makes the energy gap of the MoS_(2) larger,the defect reduces the energy gap,and the band gap in the S and Mo atoms co-defect model is 0.Compared with the doped modification model,the defects increase the charge accumulation around the Mo atom,and the band gap value is lower,which can influence or control the electronic structure of the model.

关 键 词：剪切 掺杂 缺陷 MoS_(2) 电子结构 

分 类 号：O469[理学—凝聚态物理]