期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 128, 期 -, 页码 287-293出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2016.11.030
关键词
Single-layer MoS2; Re-doped; Electronic and magnetic properties; First principles method
资金
- National Natural Science Foundation of China [51572219, 10974152, 61101009, 10904123]
- Natural Science Foundation of Shaanxi Province [2009JQ1004, 2014JM2-1008, 2015JM1018]
- State Key Laboratory of Transient Optics and Photonic Technology Annual Open Fund [SKLST200915]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据