Two-dimensional Cr2Cl3S3 Janus magnetic semiconductor with large magnetic exchange interaction and high-TC

Abstract

Abstract The two-dimensional (2D) Janus monolayers are promising in spintronic device application due to their enhanced magnetic couplings and Curie temperatures. Van der Waals CrCl3 monolayer has been experimentally proved to have an in-plane magnetic easy axis and a low Curie temperature of 17 K, which will limit its application in spintronic devices. In this work, we propose a new Janus monolayer Cr2Cl3S3 based on the first principles calculations. The phonon dispersion and elastic constants confirm that Janus monolayer Cr2Cl3S3 is dynamically and mechanically stable. Our Monte Carlo simulation results based on magnetic exchange constants reveal that Janus monolayer Cr2Cl3S3 is an intrinsic ferromagnetic semiconductor with T C of 180 K, which is much higher than that of CrCl3 due to the enhanced ferromagnetic coupling caused by S substitution. Moreover, the magnetic easy axis of Janus Cr2Cl3S3 can be tuned to the perpendicular direction with a large magnetic anisotropy energy (MAE) of 142 μeV/Cr. Furthermore, the effect of biaxial strain on the magnetic property of Janus monolayer Cr2Cl3S3 is evaluated. It is found that the Curie temperature is more robust under tensile strain. This work indicates that the Janus monolayer Cr2Cl3S3 presents increased Curie temperature and out-of-plane magnetic easy axis, suggesting greater application potential in 2D spintronic devices.