Effect of Strain on Magnetic Coupling in Ga-Doped WS2 Monolayer: Ab Initio Study

Magnetic properties of Ga-doped WS2 monolayer under strain are investigated by ab initio methods. Without strain, the Ga-doped WS2 monolayer is a magnetic nanomaterial, and the total magnetic moment is about 0.82 μB. We applied strain to Ga-doped WS2 monolayer from − 10 to 10%. The magnetic properties are modified under different strains, and a maximum magnetic moment reaches 3.09 μB at − 3% compressive strain. However, the magnetic moment of system decreases to zero sharply when compressive strain arrived at − 10%. The coupling among Ga 3d, W 5d, and S 3p states is responsible for the strong strain effect on the magnetic properties. Our studies predict Ga-doped WS2 monolayer under strain to be candidates for application in spintronics.