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单层MoS2吸附X3(X=Cu, Ag, Au)团簇电子结构的第一性原理计算
First principles study on electronic properties of monolayer MoS2 with X3(X=Cu, Ag, Au) cluster adsorbing
摘要点击 29  全文点击 13  投稿时间:2017-06-22  修订日期:2017-09-09
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DOI编号  
中文关键词   单层MoS2,能带结构, 态密度
英文关键词   monolayer MoS2, band structures, density of states
基金项目   
作者单位E-mail
欧汉文 重庆文理学院 sjzzohw@gmail.com 
伏春平 重庆文理学院  
中文摘要
    本文基于第一性原理方法采用密度泛函理论研究了单层MoS2吸附Cu3, Ag3, Au3团簇的稳定性、能带结构和态密度. 通过研究发现单层MoS2在S位吸附Cu3, Ag3, Au3团簇稳定性强于在Mo位吸附; Cu3, Ag3, Au3团簇在单层MoS2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MoS2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.
英文摘要
    In this work, structural stability, band structure and density of states of monolayer MoS2 with X3(X=Cu, Ag, Au)cluster adsorbing are studied by first principles method. It is found that the stability of monolaye MoS2 adsorption on Cu3, Ag3 and Au3 clusters in the S position is stronger than the Mo position; 3 impurity levels are emerged in the adsorption system, the reason is that Cu, Ag and Au donor ,and S atoms is acceptor . The metallic properties of Cu, Ag, and Au lead to the transition of monolayer MoS2 to conductors. The density of states of the adsorption system is mainly derived from Mo 3S, S 5S ; and 3d, 4d and 5d orbitals of Cu, Ag and Au in the low energy region. The d orbitals of Cu, Ag and Au are hybridized with the P of S, and a higher peak of density of states is formed in the range from -7.5eV to -1eV. At the same time, the charge distribution is mainly in the direction of bonding of Mo-S, Cu-S, Ag-S and Au-S near the Fermi energy.

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