Electronic and magnetic properties of Re-doped single-layer MoS2: A DFT study

被引：48

作者：

Zhao, Puju ^{[1
]}

Zheng, Jiming ^{[2
]}

Guo, Ping ^{[1
]}

Jiang, Zhenyi ^{[3
]}

Cao, Like ^{[1
]}

Wan, Yun ^{[1
]}

机构：

[1] Northwest Univ, Sch Phys, Xian 710069, Peoples R China

[2] Northwest Univ, Inst Photon & Photon Technol, Xian 710069, Peoples R China

[3] Northwest Univ, Inst Phys, Xian 710069, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 128卷

基金：

中国国家自然科学基金;

关键词：

Single-layer MoS2; Re-doped; Electronic and magnetic properties; First principles method; GRAPHENE; FUNCTIONALIZATION; TRANSITION; MONOLAYER; ATOMS;

D O I：

10.1016/j.commatsci.2016.11.030

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The properties of Re-doped single-layer MoS2 have been investigated by density functional theory (DFT). Four doping configurations are considered, and all of them show large spin polarization. We ascribe the spin polarization of these systems to the single occupation of split 5d orbitals under different crystal fields and the charge transfer from Re atom to single-layer MoS2. Furthermore, our results show that ferromagnetic ground states are favored in these doped systems when different spin orders are considered. These results would be helpful for future MoS2-based spintronic devices. (C) 2016 Elsevier B. V. All rights reserved.

引用

页码：287 / 293

页数：7

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