S vacancy enhanced ferromagnetism in Mn-doped monolayer MoS2: A hybrid functional study

被引：9

作者：

Han, Xiaoping ^{[1
,2
]}

Benkraouda, Maamar ^{[1
,2
]}

Amrane, Noureddine ^{[1
,2
]}

机构：

[1] United Arab Emirates Univ, Dept Phys, POB 15551, Al Ain, U Arab Emirates

[2] United Arab Emirates Univ, Emirates Ctr Energy & Environm Res, POB 15551, Al Ain, U Arab Emirates

来源：

CHEMICAL PHYSICS | 2021年 / 541卷

关键词：

Monolayer MoS2; Hybrid functional; Mn doping; S vacancy; Electronic properties; Magnetic properties; SINGLE-LAYER MOS2; ROOM-TEMPERATURE FERROMAGNETISM; INITIO MOLECULAR-DYNAMICS; MAGNETIC-PROPERTIES; STRUCTURAL DEFECTS; OXYGEN VACANCY; TRANSITION; STABILITY; TRANSPORT; INTERPLAY;

D O I：

10.1016/j.chemphys.2020.111043

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Electronic and magnetic properties of monolayer MoS2 with a Mn dopant and a native S vacancy (VS) has been systematically investigated using hybrid functional method, so as to predict and interpret the influence of VS on the magnetic properties of Mn-doped monolayer MoS2. Results show that the incorporation of VS in Mn-doped monolayer MoS2 causes excess electrons to localize at the VS site and the surrounding Mn and Mo atoms. This leads to the additional ferromagnetic contribution from the polarization of these localized electrons, effectively enhancing the ferromagnetism in Mn-doped monolayer MoS2. The importance of the clustering of VS and Mn substitution on the enhancement of ferromagnetism, and the stability of the Mn-VS cluster in monolayer MoS2 as well, have been discussed in detail. The present work is beneficial for deeply understanding the ferromagnetism in Mn-doped monolayer MoS2 and for

引用

页数：6

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