原子与分子物理学报2017，Vol.34Issue(4)：751-755,5.DOI:10.3969/j.issn.1000-0364.2017.04.026
Co对单层MoS2电子结构与磁性的影响
Electronic and magnetic properties of monolayer MoS2 with cobalt doping
摘要
Abstract
In order to study, the electronic structure and magnetic properties of monolayer MoS2 were affected by doping Co atoms, this paper based on the first principles, calculated the band structures and density of states of Co-doped monolayer MoS2 and analyzed the stability of the structure by adopting the numeric basis sets method.It was identified that the formation energy of Co substitution doping system is lower and easy to implement in the experiment.The adsorption of cobalt at Mo position is more stable than at S.The total magnetic moment of Co adsorption at Mo site system is 0.999 μB, and mainly comes from 0.984 μB which contribute by adsorption of Co atom.The total magnetic moment of Co doped monolayer MoS2 is 0.999 μB.The magnetic moment of Mo atom, which is replaced by a Co atom, is 0.9444 μB.Compared with the adsorption system, the contribution rate of Co atoms to the magnetic moment decreased.Whether Co adsorption on the surface of monolayer MoS2 or Co doped Mo atoms replace directly, the Co atom 3d orbitals is the main reason for the magnetic properties of monolayer MoS2 system.关键词
磁性/MoS2/能带结构/第一性原理Key words
Magnetic properties/MoS2/Band structures/First principles分类
数理科学引用本文复制引用
伏春平,孙凌涛,程正富..Co对单层MoS2电子结构与磁性的影响[J].原子与分子物理学报,2017,34(4):751-755,5.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）
