Enhancement of Perpendicular Magnetic Anisotropy and Curie Temperature in V-Doped Two-Dimensional CrSI Janus Semiconductor Monolayer

Two-dimensional (2D) intrinsic ferromagnetic semiconductors (FMSs) with high Curie temperatures ( T C ) and large perpendicular magnetic anisotropy (PMA) have immense potential in spintronic applications. Recently, the T C of the discovered 2D intrinsic FMSs is below room temperature, and the easy magnetization axis (EMA) is oriented in the in-plane direction. Here, using the first-principle calculations and the Monte Carlo simulations, we investigate the effect of V doping on structure, electronic structure, and magnetic properties of the CrVS 2 I 2 monolayer. The calculated formation energy, phonon dispersion, ab initio molecular dynamics simulations, and elastic constants of the CrVS 2 I 2 monolayer indicate that it is stable at room temperature. More importantly, V doping converts the EMA direction of the CrVS 2 I 2 monolayer from in-plane to out-of-plane, accompanied by a significant enhancement of magnetic anisotropy energy from 0.0011 to 0.997 meV/atom, and it also enhances T C from 175 to 352 K. Moreover, the CrVS 2 I 2 monolayer remains as a semiconductor with a direct band gap of 0.38 eV. Our findings provide a feasible route for the realization of high T C and large PMA in 2D intrinsic FMSs.