S空位与Tc掺杂单层MoS2的电子结构和磁学性质模拟

硅酸盐通报 ›› 2023, Vol. 42 ›› Issue (11): 4178-4182.

所属专题：新型功能材料

• 新型功能材料 • 上一篇

S空位与Tc掺杂单层MoS₂的电子结构和磁学性质模拟

付斯年, 朱瑞华

牡丹江师范学院物理与电子工程学院,牡丹江 157011

收稿日期:2023-07-17 修订日期:2023-08-17 出版日期:2023-11-15 发布日期:2023-11-22
作者简介:付斯年(1980—),男,讲师。主要从事第一性原理模拟计算的研究。E-mail:fusinian6334569@126.com
基金资助:
黑龙江省教育厅项目(1451MSYYB007);牡丹江师范学院项目(QN2020005)

Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS₂

FU Sinian, ZHU Ruihua

School of Physics and Electronic Engineering, Mudanjiang Normal University, Mudanjiang 157011, China

Received:2023-07-17 Revised:2023-08-17 Online:2023-11-15 Published:2023-11-22

摘要/Abstract

摘要： 利用第一性原理,研究了S空位(V_S)和Tc掺杂单层MoS₂的电子结构和磁学性质。结果表明,Tc掺杂的单层MoS₂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2.048 μ_B,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。

关键词: Tc掺杂单层MoS₂, 第一性原理, 电荷密度, 电子结构, 磁学性质

Abstract: Using the first-principles theory, the electronic structures and magnetic properties of S vacancies (V_S) and Tc-doped monolayer MoS₂ were investigated. Results reveal that the Tc-doped monolayer MoS₂ 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 2.048 μ_B 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.

Key words: Tc-doped ML-MoS₂, first-principle, charge density, electronic structure, magnetic property

中图分类号:

O469

付斯年, 朱瑞华. S空位与Tc掺杂单层MoS₂的电子结构和磁学性质模拟[J]. 硅酸盐通报, 2023, 42(11): 4178-4182.

FU Sinian, ZHU Ruihua. Simulation of Electronic Structure and Magnetism Properties of S Vacancy and Tc-Doped Monolayer MoS₂[J]. BULLETIN OF THE CHINESE CERAMIC SOCIETY, 2023, 42(11): 4178-4182.

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S空位与Tc掺杂单层MoS₂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 MoS₂

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