Magnetism of V, Cr and Mn doped MoS2 by first-principal study

被引:9
|
作者
Juan, Cao [1 ]
Lei, Cui [1 ]
Jing, Pan [2 ]
机构
[1] Suqian Coll, Basis Dept, Suqian 223800, Peoples R China
[2] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Peoples R China
基金
中国国家自然科学基金;
关键词
single-layer MoS2; doping; ferromagnetism; first-principle; MOLYBDENUM-DISULFIDE; FERROMAGNETISM; STABILITY; CO;
D O I
10.7498/aps.62.187102
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
According to density functional theory of first-principles calculations theory, we systematically study the electronic structures, magnetisms and stabilities of transition metal (TM = V, Cr, Mn) doped MoS2 single-layers. The results show that V- and Mn-monodoped systems each have magnetism and the magnetic moment mainly concentrates on the transition metal dopant atom, but Cr-doped MoS2 does not display magnetism. Further study on the magnetic coupling of double atoms doped MoS2 shows that the stable ferromagnetic state at room temperature is observed in the Mn-doped MoS2. However, the system shows a non-spin polarization state due to doping with V. The calculated formation energy indicates that the Mn-doped MoS2 is the most stable system. Therefore, Mn-doped single-layer MoS2 maybe have potential applications in the spin electronic devices due to its good ferromagnetism and reliable stability.
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页数:7
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