Strain Effect on the Magnetism of N‐Doped Molybdenum Disulfide

Abstract

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.