期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 26, 期 25, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/25/256003
关键词
MoS2 monolayer; magnetism; strain
资金
- National Natural Science Foundation of China [11204110, 11347005]
- Natural Science Foundation of the Jiangsu Higher Education Institutions of China [12KJB140005]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
We study the strain tuning of magnetism in Mn doped MoS2 monolayer system. With the increase of the tensile strain, the magnetic ground state changes from a state with total magnetic moment M-tot = 1.0 mu(B) to another state with M-tot = 3.0 mu(B) for single doping in a 4 x 4 supercell. Physical mechanism is elucidated from the effects of the local bonding and geometry symmetries on orbital hybridization. In addition, we find the ferromagnetic coupling is favored for small distances between Mn atoms corresponding to the uniform doping concentration of 25%. More importantly, the ferromagnetic state is highly stable and robust to tensile strains. Therefore, diluted magnetic semiconductors can be obtained and the strain engineering should be a very promising approach to tune the magnetic moments.
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