Electronic structures and magnetic properties of S vacancy and Mn doped monolayer MoS2: A first-principle study

被引：15
|
作者：
Lin, Long [1 ,2 ]
Huang, Jingtao [1 ]
Yu, Weiyang [3 ]
Zhu, Linghao [1 ]
Tao, Hualong [4 ]
Wang, Pengtao [1 ]
Guo, Yipeng [1 ]
机构：
[1] Henan Polytech Univ, Sch Mat Sci & Engn, Cultivating Base Key Lab Environm Friendly Inorga, Jiaozuo 454000, Henan, Peoples R China
[2] Henan Polytech Univ, Sch Math & Informat, Jiaozuo 454000, Henan, Peoples R China
[3] Henan Polytech Univ, Sch Phys & Elect Informat Engn, Jiaozuo 454000, Henan, Peoples R China
[4] Dalian Jiaotong Univ, Sch Mat Sci & Engn, Liaoning Key Mat Lab Railway, Dalian 116028, Liaoning, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2019年 / 301卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
Dilute magnetic semiconductor (DMS); MoS2; First-principles; Magnetic property; SINGLE-LAYER MOS2; 1ST PRINCIPLE; ADSORPTION;
D O I：
10.1016/j.ssc.2019.113702
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structures and magnetic properties of sulphur vacancies and manganese(Mn)-doped monolayer molybdenum disulfide were calculated by first-principles. The results show that only the sulphur vacancies do not produce magnetism in the system, while the Mn-doped monolayer MoS2 has a high magnetic moment of 2.0 mu(B), which is due to the hybridization of Mn:3d, Mo:4d and S:3p orbitals. On this basis, the different configurations of the two Mn atom positions in the two Mn atoms doping systems are considered, and the most stable geometric structure of the two Mn atoms doping systems is determined. It is found that the total magnetic moments of two Mn atoms doped monolayer MoS2 is 4.3 mu(B). Then the isolated magnetic moments of two Mn atoms in the doped system are investigated, which are both 1.19 mu(B), respectively. And the Mn:3d-Mo:4d-Mo:4d-Mn:3d coupling chain may be the reason why the 2Mn-doped MoS2 has the spin polarization phenomenon. It is intriguing that the magnetic moments are raised in the two Mn doped monolayer MoS2 system. Our research confirms the potential application of a novel dilute magnetic semiconductor (DMS) based on Mn-doped single-layer MoS2.
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页数：6
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