S空位与Tc掺杂单层MoS_(2)的电子结构和磁学性质模拟  

Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS_(2)

作　　者：付斯年 朱瑞华[1] FU Sinian;ZHU Ruihua(School of Physics and Electronic Engineering,Mudanjiang Normal University,Mudanjiang 157011,China)

机构地区：[1]牡丹江师范学院物理与电子工程学院,牡丹江157011

出　　处：《硅酸盐通报》2023年第11期4178-4182,共5页Bulletin of the Chinese Ceramic Society

基　　金：黑龙江省教育厅项目(1451MSYYB007);牡丹江师范学院项目(QN2020005)。

摘　　要：利用第一性原理,研究了S空位(V_(S))和Tc掺杂单层MoS_(2)的电子结构和磁学性质。结果表明,Tc掺杂的单层MoS_(2)是一种具有铁磁性的n型半导体;与Tc掺杂体系相比,V_(S)的引入不会导致(Tc,V_(S))掺杂系统的总磁矩发生显著变化,且磁矩主要由Tc原子所贡献;在2Tc掺杂体系中,通过形成能分析确定出最稳定构型;2Tc掺杂体系的磁矩为2.048μB,主要由两个Tc原子贡献。通过自旋电荷密度分析表明,(Tc-4d)-(S-3p)-(Mo-4d)-(S-3p)-(Tc-4d)耦合链的形成可能是2Tc掺杂体系发生铁磁耦合的原因。Using the first-principles theory,the electronic structures and magnetic properties of S vacancies(V_(S))and Tc-doped monolayer MoS_(2) were investigated.Results reveal that the Tc-doped monolayer MoS_(2) is a n-type semiconductor with ferromagnetism.Compared with the Tc-doped system,the introduction of V_(S) does not lead to a significant change in the total magnetic moment of the(Tc,V_(S))co-doped system,and the magnetic moment of the doped system is mainly contributed by the Tc atom.In the 2Tc-doped system,the most stable configuration was determined by formation energy analysis.The magnetic moment of the 2Tc-doped system is 2.048μB and mainly comes from two Tc atoms.The spin charge density analysis shows that the(Tc-4d)-(S-3p)-(Mo-4d)-(S-3p)-(Tc-4d)coupling chain may be the reason for the ferromagnetic coupling of the 2Tc-doped system.

关 键 词：Tc掺杂单层MoS_(2) 第一性原理 电荷密度 电子结构 磁学性质 

分 类 号：O469[理学—凝聚态物理]