Magnetic and electronic properties of Janus CrXO (X=S, Se and Te) monolayer: First-principles and Monte Carlo simulations

Combined first-principles calculations based on density functional theory in the framework of GGA + U and Monte Carlo simulations are performed in order to examine the magnetic and electronic properties of Janus CrXO (X = S, Se and Te) monolayer. The computed energies indicate that the CrXO monolayer is energetically stable, while exhibiting magnetic moments of 2.1697 μB, 2.3276 μB and 2.4870 μB, respectively for CrSO, CrSeO and CrTeO, coherent with metallic characteristics. In addition the exchange coupling interactions are calculated and implemented in Monte Carlo simulations to compute the hysteresis loops (M − H) and the magnetization as well as their relative susceptibility as a function of temperature. Our findings pave the way for the development of a new class of two-dimensional magnetic materials for future spintronics and valleytronics.