Magnetic properties of monolayer WSe2 doped with nonmagnetic metal and nonmetal atoms

Abstract

Electronic and magnetic properties of WSe2 monolayer with different nonmagnetic metal and nonmetal dopants have been studied by the DFT method. Nonmagnetic metal (Ag, Al, Li, Mg, and Na) and nonmetal (B, C, F, N, and O) dopants prefer to W and Se substitutions, respectively. Magnetism has been induced by Al doping. Then, we further have considered the effect of strain on the magnetism in Al-doped WSe2 monolayer. We have applied an isotropic strain on the system. On one hand, the magnetism disappears while the compressive strain is applied. On the other hand, the magnetism keeps stable under the tensile strain. Moreover, we also investigate the magnetic coupling in two-Al-doped WSe2 structures under the tensile strain. Interestingly, a tunable magnetic coupling has been observed. As the tensile strain increases, the magnetic coupling of two Al atoms switches from nonmagnetic (NM) to ferromagnetic (FM) due to the p-p hybridization between Al and Se atoms. These fascinating controllable magnetic properties are desired for spintronic applications.