基于第一性原理的铁/铬掺杂单层MoS2电磁特性研究

doi:10.16180/j.cnki.issn1007-7820.2019.10.007

电子科技 ›› 2019, Vol. 32 ›› Issue (10): 34-38.doi: 10.16180/j.cnki.issn1007-7820.2019.10.007

基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究

卿晓梅,镇思琦

南通理工学院基础教学学院,江苏南通 226002

收稿日期:2018-03-18 出版日期:2019-10-15 发布日期:2019-10-29
作者简介:卿晓梅(1983-),女,实验师。研究方向:新型二维材料理论。|镇思琦(1992-),女,助教。研究方向:新型二维材料的理论。
基金资助:
国家自然科学基金(11447229)

Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle

QING Xiaomei,ZHEN Siqi

School of Basic Teaching,Nantong Institute of Technology,Nantong 226002,China

Received:2018-03-18 Online:2019-10-15 Published:2019-10-29
Supported by:
National Natural Science Foundation of China(11447229)

摘要/Abstract

摘要：

文中利用第一原理计算,发现Cr/Feδ型掺杂是一种调节单层MoS₂的电磁特性的有效方法。区别于铁磁半金属,Feδ型掺杂MoS₂、Cr和Fe交替δ型共掺杂MoS₂呈现半金属亚铁磁性。Cr和Fe的3d轨道与其最近邻S的p态强耦合,其之间的虚拟跃迁遵循GKA规则。因此,Cr和Fe之间的反铁磁超交换相互作用产生了系统的亚铁磁性质。结果表明,单层MoS₂中的三维δ型掺杂提供了一种产生一维自旋极化传输通道的有效途径。

关键词: 第一性原理, 单层MoS2, 电磁学, 半金属亚铁磁性, 虚拟跃迁, 自旋极化

Abstract:

In this paper, the first-principle calculation shows that Cr/Fe δ-type doping was an effective method to adjust the electromagnetic properties of single MoS₂ layer. Different from ferromagnetic semi-metallicFe δ-type MoS₂, Cr and Fe alternately co-doped MoS₂ exhibited semi-ferromagnetism. The 3d orbits of Cr and Fe are strongly coupled with the p state of their nearest neighbor S. The virtual hopping between them followed the GKA rule. Therefore, the antiferromagnetic superexchanged interaction between Cr and Fe results in the ferromagnetic properties of the system. The results showed that three-dimensional doping in monolayer MoS₂ provided an effective way to generate one-dimensional spin-polarized transmission channels.

Key words: first principle, monolayer MoS₂, electromagnetics, semimetallic ferromagnetism, virtual hopping, spin polarization

中图分类号:

TN304.9

卿晓梅,镇思琦. 基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究[J]. 电子科技, 2019, 32(10): 34-38.

QING Xiaomei,ZHEN Siqi. Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle[J]. Electronic Science and Technology, 2019, 32(10): 34-38.

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基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究

Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle

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