Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX(2) (X = S, Se and Te)

We present a newtype 2-dimensional (2D) magnetic semiconductor based on transition-metal dichalcogenides VX(2) (X = S, Se and Te) via first-principles calculations. The obtained indirect band gaps of monolayer VS(2), VSe(2), and VTe(2) given from the generalized gradient approximation (GGA) are respectively 0.05, 0.22, and 0.20 eV, all with integer magnetic moments of 1.0 μ(B). The GGA plus on-site Coulomb interaction U (GGA + U) enhances the exchange splittings and raises the energy gap up to 0.38~0.65 eV. By adopting the GW approximation, we obtain converged G0W0 gaps of 1.3, 1.2, and 0.7 eV for VS(2), VSe(2), and VTe(2) monolayers, respectively. They agree very well with our calculated HSE gaps of 1.1, 1.2, and 0.6 eV, respectively. The gap sizes as well as the metal-insulator transitions are tunable by applying the in-plane strain and/or changing the number of stacking layers. The Monte Carlo simulations illustrate very high Curie-temperatures of 292, 472, and 553 K for VS(2), VSe(2), and VTe(2) monolayers, respectively. They are nearly or well beyond the room temperature. Combining the semiconducting energy gap, the 100% spin polarized valence and conduction bands, the room temperature T(C), and the in-plane magnetic anisotropy together in a single layer VX(2), this newtype 2D magnetic semiconductor shows great potential in future spintronics.