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

Abstract

Two-dimensional (2D) intrinsic ferromagnetic semiconductors (FMSs) with high Curie temperatures (TC) and large perpendicular magnetic anisotropy (PMA) have immense potential in spintronic applications. Recently, the TC 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 CrVS2I2 monolayer. The calculated formation energy, phonon dispersion, ab initio molecular dynamics simulations, and elastic constants of the CrVS2I2 monolayer indicate that it is stable at room temperature. More importantly, V doping converts the EMA direction of the CrVS2I2 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 TC from 175 to 352 K. Moreover, the CrVS2I2 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 TC and large PMA in 2D intrinsic FMSs.