摘要
本文基于第一性原理方法采用密度泛函理论研究了单层MoS_2吸附Cu_3,Ag_3,Au_3团簇的稳定性、能带结构和态密度.通过研究发现单层MoS_2在S位吸附Cu_3,Ag_3,Au_3团簇稳定性强于在Mo位吸附;Cu_3,Ag_3,Au_3团簇在单层MoS_2表面吸附产生3条杂质能级,分别是Cu、Ag、Au原子与S形成共价键下的形成了施主能级与受主能级;Cu,Ag、Au拥有良好的金属性致使单层MoS_2向导体转变.吸附体系的态密度在低能区主要来源于S的3s、Mo的5s以及Cu、Ag、Au的3d、4d、5d轨道的贡献;能量值在-7.5eV^-1eV范围内Cu、Ag、Au的d轨道与S的p发生杂化,形成了较高的态密度峰值.费米能附近的电荷分布主要于Mo-S、Cu-S、Ag-S、Au-S的成键方向.
In this work,the structural stabilities,band structures and densities of states of monolayer MoS 2 adsorbed with X 3(X=Cu,Ag,Au)clusters are studied by first principles method.It is found that the stability of monolayer MoS 2 adsorbed with Cu 3,Ag 3 or Au 3 cluster 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 X 3 and S atoms are emerged in the adsorption systems.The metallic properties of Cu,Ag,and Au lead to the transition of monolayer MoS 2 to 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.
作者
欧汉文
伏春平
OU Han-Wen;FU Chun-Ping(Department of Physics,Chongqing University of Arts and Sciences,Yongchuan 402160,China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第2期328-332,共5页
Journal of Atomic and Molecular Physics
基金
重庆市教委科技项目资助(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)
永川区科委科技项目资助(Ycstc2016cb3001)
教育部大学生创新创业训练计划项目(201510642062)
关键词
单层MoS2
能带结构
态密度
Monolayer MoS 2
Band structures
Density of states