Computational Discovery of High-Temperature Ferromagnetic Semiconductor Monolayer H–MnN₂

Abstract

In the past few years, two-dimensional (2D) high-temperature ferromagnetic semiconductor (FMS) materials with novelty and excellent properties have attracted much attention due to their potential in spintronics applications. In this work, using first-principles calculations, we predict that the H–MnN2 monolayer with the H–MoS2-type structure is a stable intrinsic FMS with an indirect band gap of 0.79 eV and a high Curie temperature (T c) of 380 K. The monolayer also has a considerable in-plane magnetic anisotropy energy (IMAE) of 1005.70 μeV/atom, including a magnetic shape anisotropy energy induced by the dipole–dipole interaction (shape-MAE) of 168.37 μeV/atom and a magnetic crystalline anisotropy energy resulting from spin–orbit coupling (SOC-MAE) of 837.33 μeV/atom. Further, based on the second-order perturbation theory, its in-plane SOC-MAE of 837.33 μeV/atom is revealed to mainly derive from the couplings of Mn-d xz ,d yz and Mn-d x 2–y 2 ,d xy orbitals through L z in the same spin channel. In addition, the biaxial strain and carrier doping can effectively tune the monolayer’s magnetic and electronic properties. Such as, under the hole and few electrons doping, the transition from semiconductor to half-metal can be realized, and its T c can go up to 520 and 620 K under 5% tensile strain and 0.3 hole doping, respectively. Therefore, our research will provide a new, promising 2D FMS for spintronics devices.