Electronic structures and magnetic properties of Janus NbSSe monolayer controlled by carrier doping

Abstract

Two-dimensional spintronics has become a hot topic in recent years due to its advantages and potential in manipulating electron spins. In this paper, the electronic structures and magnetic properties of the Janus NbSSe monolayer are calculated using first-principles and Monte Carlo methods. Our study shows that the ground state of the material is a ferromagnetic metal. Under carrier doping, it undergoes a second-order phase transition from metal to half-metal, achieving 100% spin polarization, and enhancing or weakening ferromagnetic coupling. The value of the magnetocrystalline anisotropy energy is 570.96 μeV, and doping with an appropriate concentration of holes can transform the easy magnetization axis from in-plane to out-of-plane. Since the out-of-plane mirror symmetry is broken, we study the charge changes in the layer under the action of an external electric field. Due to the combined action of the external electric field and the built-in electric field, the layer exhibits a unique charge transfer mode. It is predicted that the Curie temperature of the material is about 156 K. When doped with 4.01 × 1013 cm−2 (0.04 holes per atom) concentration holes, the Curie temperature can reach about 350 K, indicating that the Curie temperature of the material can be reasonably controlled by regulating the carrier concentration. The coercive force calculated from the hysteresis loop is 0.01 T, and its hysteresis loss is low, showing its response to the external magnetic field. All of the above results indicate the application potential of this material in spin-electronic devices.