Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 256, Issue 10, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201900110
Keywords
computational physics; DFT calculations; magnetic properties; molybdenum disulfide; nitrogen doping; strain effect
Categories
Funding
- National Natural Science Foundation of China [11204178]
- University of Shanghai for Science and Technology (Science and Technology Development Project) [2017KJFZ115]
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The strain effect on the magnetic properties of nitrogen doped molybdenum disulfide has been investigated by first-principles calculations. Two different configurations are studied: single nitrogen doping structure (NMo16S31) and dense nitrogen doping structure (NMo4S7). The first structure is a magnetic semiconductor, while the second structure is a nonmagnetic metal. Interestingly, the magnetism of both configurations can be modulated by biaxial tensile strain. Half-metallic behavior can also be realized in both configurations under strain. The strain-induced magnetism and extraordinary spin ordering can be attributed to the doping of nitrogen atoms, the instability of molybdenum atoms under strain, and the antiferromagnetic Mo-Mo interaction. Our calculations suggest nitrogen doped molybdenum disulfide may be used in low-dimensional spintronic devices.
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