The effect of carrier concentration on the electronic structure and magnetothermal properties of a two-dimensional VTe monolayer with a high Curie temperature.

Two-dimensional (2D) magnetic transition metal dichalcogenides have unique electronic properties, ferromagnetism, and tunable properties in low-dimensional systems. In this paper, the structural, electronic, and magnetic properties of the VTe monolayer under different carrier concentrations were investigated using first-principles calculations and Monte Carlo (MC) simulations. It is found that by introducing a suitable number of electrons, the VTe monolayer can undergo a transition from a semiconductor to a half-metal state, with 100% spin polarization. The magnetocrystalline anisotropy energy is up to 1855.62 μeV in the -axis direction, which is conducive to maintaining ferromagnetic order above room temperature. In particular, the easy magnetic axis can undergo an in-plane to out-of-plane transition when doped with a small number of holes. In addition, doping can sensitively enhance or weaken the ferromagnetic exchange coupling strength. The magnetothermal results show that the Curie temperature of the VTe monolayer is 547 K in the absence of a size effect, and can be further increased to 574 K when hole doping reaches 1.825 × 10 cm (0.02 holes per atom). Increasing magnetocrystalline anisotropy and magnetic field can also make the Curie temperature larger. Our results suggest the potential applications of VTe in spintronics and provide a deeper understanding of the modulation mechanism.