Strain Effect on the Magnetism of N-Doped Molybdenum Disulfide

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.