Tuning magnetic properties of two-dimensional MoTe2 monolayer by doping 3d transition metals: Insights from first principles calculations

Abstract

Report on systematic study of the effect of transition metal atom doping in MoTe2 monolayer on electronic and magnetic properties using first principles calculations within the density functional theory method including onsite coulomb interaction. The material with Mo vacancy can induce spin polarization with large magnetic moments. Moreover, the results demonstrate that the transition metal atoms doped MoTe2 monolayer induce spin polarization and subsequent polarized charges from the localized 3d electrons of transition metal atoms. Magnetism is not observed in Ni-doped MoTe2. Magnetic moments are characterized by transition metal dopant spin density distribution including Mo and Te atoms. This work suggests that the MoTe2 monolayer has considerable potential for application in spintronic devices.