原子与分子物理学报2018，Vol.35Issue(2)：328-332,5.DOI:10.3969/j.issn.1000-0364.2018.02.026
单层MoS2吸附X3(X=Cu,Ag,Au)团簇电子结构的第一性原理计算
First-principles study on electronic properties of monolayer MoS2 with X3(X=Cu,Ag,Au)cluster adsorbing
摘要
Abstract
In this work,the structural stabilities,band structures and densities of states of monolayer MoS2ad-sorbed with X3(X=Cu,Ag,Au)clusters are studied by first principles method.It is found that the stability of monolayer MoS2adsorbed with Cu3,Ag3or Au3cluster in the S position is stronger than that in the Mo position;3 impurity levels related to the donor and acceptor levels formed by covalent bonds between X3and S atoms are e-merged in the adsorption systems.The metallic properties of Cu,Ag,and Au lead to the transition of monolayer MoS2to conductors.The densities of states of the adsorption systems are mainly derived from Mo 3s, S 5s and 3d,4d and 5d orbitals of,respectively,Cu,Ag and Au in the low energy region.The d orbitals of Cu,Ag and Au are hybridized with the p orbitals of S, and a higher peak of density of states is formed in the range from-7.5 eV to -1 eV.At the same time,the charge distribution is mainly in the directions of Mo-S,Cu-S,Ag-S and Au-S bonds near the Fermi energy.关键词
单层MoS2/能带结构/态密度Key words
Monolayer MoS2/Band structures/Density of states分类
化学化工引用本文复制引用
欧汉文,伏春平..单层MoS2吸附X3(X=Cu,Ag,Au)团簇电子结构的第一性原理计算[J].原子与分子物理学报,2018,35(2):328-332,5.基金项目
重庆市教委科技项目资助(KJ1601128) （KJ1601128）
重庆市高校微纳米材料工程与技术重点实验室开放课题基金资助(KF2016012) （KF2016012）
永川区科委科技项目资助(Ycstc2016cb3001) （Ycstc2016cb3001）
教育部大学生创新创业训练计划项目(201510642062) （201510642062）
