原子与分子物理学报2018，Vol.35Issue(1)：54-58,5.DOI:10.3969/j.issn.1000-0364.2018.01.009
单层MoS2表面吸附Ag6团簇电子结构的第一性原理计算
First principles study on electronic properties of monolayer MoS2with Ag6cluster adsorbing
摘要
Abstract
The band structure,density of states and stability of monolayer MoS2adsorbed Ag6clusters are studied by first-principles method. It is found that the stability of single site adsorption is stronger than those of double point adsorption and three point adsorption in the monolayer MoS2adsorbed Ag6cluster systems. All the adsorp-tion systems increase 2 impurity levels in the band gap because of the donor and acceptor levels are formed by co-valent bonds between the Ag and S atom. The peak of the density of states splits at the Fermi level in the adsorp-tion systems,which indicates that the adsorption of Ag6clusters will enhance the photoelectric properties in mono-layer MoS2. Meanwhile, the band structure of monolayer MoS2can be controlled by surface adsorption of Ag6 clusters or metal clusters. In practical applications, we can absorb suitable metal clusters for a wide variety of semiconductor devices in monolayer MoS2.关键词
Ag6团簇/单层MoS2/能带结构/态密度Key words
Ag6clusters/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表面吸附Ag6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(1):54-58,5.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）
