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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
摘要点击 36  全文点击 19  投稿时间:2017-02-18  修订日期:2017-03-13
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DOI编号  
中文关键词   磁性, MoS2,能带结构,第一性原理
英文关键词   magnetic properties, MoS2, band structures, first principles
基金项目   
作者单位E-mail
伏春平 重庆文理学院 fuchunping@163.com 
孙凌涛 重庆市高校微纳米材料工程与技术重点实验室  
程正富 重庆文理学院  
中文摘要
    为了研究Co对单层MoS2电子结构和磁性的影响. 本文基于第一性原理, 采用数值基组的方法计算了Co吸附式掺杂、Co替代式掺杂单层MoS2的能带结构、态密度以及分析了其结构的稳定性.结果发现:Co替换式掺杂体系的形成能较低,实验上容易实现;Co在Mo位吸附的稳定性强于在S位吸附; Mo位吸附体系的总磁矩为0.999μB,其磁矩的主要来源于Co原子的吸附所贡献的0.984μB,Co原子的掺杂体系总磁矩为1.029μB,其磁矩的主要由Co原子替代掉一个Mo原子所贡献的磁矩为0.9444μB,相比于吸附体系,Co原子对磁矩的贡献率有所降低;无论是Co 吸附在单层MoS2表面还是Co直接替代掉Mo原子的掺杂体系,Co原子3d轨道的引入是引起单层MoS2体系磁性的主要原因.
英文摘要
    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 0.999μB, and mainly comes from 0.984μB which contribute by adsorption of Co atom. The total magnetic moment of Co doped monolayer MoS2 is 0.999μB. The magnetic moment of Mo atom, which is replaced by a Co atom, is 0.9444μB. 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.

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