Controlled Curie temperature, magnetocrystalline anisotropy, and valley polarization in 2D ferromagnetic Janus 2H-VSeS monolayer (2205.00106v2)

Abstract: Inspired by the successful synthesis of two-dimensional (2D) V-based Janus dichloride monolayers with intrinsic ferromagnetism and high Curie temperature (T${c}$), the electronic structure, spin-valley splitting and magnetic anisotropy of Janus 2H-VSeS monolayers are investigated in detailed using first-principles calculations. The results show that the Janus 2H-VSeS monolayer exhibits a large valley splitting of 105meV, high T${c}$ of 278K and good magnetocrystalline anisotropy (0.31meV) contributed by the in-plane d${x^{2}-y^{2}}$/d${xy}$ orbitals of V atoms. The biaxial strain ($-$8%<$\varepsilon$<8%) can effectively tune the magnetic moments of V atom, valley splitting $\Delta$E, T${c}$ and MAE of Janus 2H-VSeS monolayer. The corresponding $\Delta$E and T${c}$ are adjusted from 72meV to 106.8meV and from 180K to 340K, respectively. The electronic phase transition from bipolar magnetic semiconductor (BMS) to half-semiconductor (HSC), spin gapless semiconductor (SGS), and half-metal (HM) is also observed due to the change of V 3d-orbital occupation. Due to the broken space- and time-reversal symmetry, the opposite valley charge carriers carry opposite Berry curvature, which leads to prominent anomalous Hall conductivity at the K and K$^{\prime}$ valleys. The maximum modulation of Berry curvature can reach to 45% and 9.5% by applying the biaxial strain and charge carrier doping, respectively. The stable in-plane magnetocrystalline anisotropy and large spontaneous valley polarization make the ferromagnetic Janus 2H-VSeS monolayer a promising material for achieving the spintronics and valleytronics devices.