原子与分子物理学报2016，Vol.33Issue(5)：929-933,5.DOI:10.3969/j.issn.1000-0364.2016.10.028
缺陷对单层MoS2电子结构的影响
Effect of defects on the electronic structure of monolayer MoS2
摘要
Abstract
To study the effect of defect on the electronic structure of monolayer MoS2 , the band structures and density of states of Mo position defect and S position defect of monolayer MoS2 are calculated, respectively, using first-principles density functional theory based on the numeric basis sets method in this paper. Calculations in-dicate that the defect systems are direct band structure materials because of the top of the valence band and the bottom of the conduction band are located in Q point. There are 5 new levels in the band gap region of the Mo position defect system, and 3 new levels of the band gap region of the S position defect systems. Conduction and valence bands shift to lower energy region because of the related free electrons. For density of states, it shows that the Mo position defect system will affect the photoelectric properties for appearing the peak value at the Fermi level. We found a negative charge accumulation around in the Mo position defect system, and a positive charge accumulation around in the S position defect system.关键词
电子结构/MoS2/能带结构Key words
Electronic structure/MoS2/Band structures分类
化学化工引用本文复制引用
陈晓红,伏春平..缺陷对单层MoS2电子结构的影响[J].原子与分子物理学报,2016,33(5):929-933,5.基金项目
科研项目:重庆市教委科技项目(KJ1601128) （KJ1601128）
永川区自然科学基金(Ycstc,2014nc4002) （Ycstc,2014nc4002）
重庆文理学院校级科研项目(Z2015DQ07) （Z2015DQ07）
