Spin polarization properties of two-dimensional MoSeTe induced by transition-metal doping: first-principles calculations

The electronic structure and spin polarization properties of transition-metal (TM) doped monolayer MoSeTe are studied by using the first-principles calculations based on density functional theory. The calculated results demonstrate that V, Mn, Fe, Co and Ni doped MoSeTe monolayer show spin polarization with large magnetic moments. There exist strong p-d hybridization between the doped TM atoms and MoSeTe, so new spin impurity states appear around the Fermi level after TM doping, which induces the spin polarization of the systems. The calculated density of states, spin density distributions as well as the charge transfer indicate that the spin polarization caused by Co dopant is the largest one. This work suggests that TM atom doped MoSeTe has considerable application prospects in the research field of electronics and spintronics