Structural, magnetic, and electronic diversity of VTe2 monolayer

Two-dimensional transition metal dichalcogenides (TMDs) exhibit many novel properties due to dimension, lattice distortion, electron-electron interaction etc. Here, we determine that 1T-VTe2 with space group P3‾m1 is an antiferromagnetic metal by first-principles calculations, and three metastable structures are predicted, i.e., the P21/m and C2/m antiferromagnetic semiconductor phases and P3m1 ferrimagnetic half-metal phase. Besides, the C2/m phase can be transfered to the P3m1 phase by electron doping, while hole doping can induce a transition from C2/m phase to P3‾m1 phase. These transitions could be ascribed to a strong coupling of charge, lattice, and spin degrees of freedom in VTe2. The diverse electronic and magnetic properties of VTe2 provide a good platform for researchers to understand the interactions between spin, charge and lattice.