First-principles study of bilayer hexagonal structure CrN2 nanosheets: A ferromagnetic semiconductor with high Curie temperature and tunable electronic properties

Abstract

Two-dimensional magnetic materials have been increasingly studied and discussed in the field of spintronics due to their unique electronic properties, high spin polarizability, and a variety of magnetic properties. In this paper, we report a new two-dimensional bilayer hexagonal monolayer material bilayer hexagonal structure (BHS)-CrN2 by first-principles calculations. The BHS-CrN2 nanosheet is an intrinsic ferromagnetic semiconductor material, and the Curie temperature obtained by Monte Carlo simulation is 343 K. The absence of a significant imaginary frequency in the phonon spectrum indicates the dynamic stability of BHS-CrN2. After ab initio molecular dynamics simulation, the supercell of BHS-CrN2 remains a complete structure, indicating its thermal stability. The calculated elastic moduli satisfy the Born–Huang criterion, indicating that the BHS-CrN2 system has good mechanical stability. Interestingly, the compressive strain and O atom doping can transform the electronic structure of BHS-CrN2 from a semiconductor to a half-metal, and the Curie temperature of BHS-CrN2 can be further increased to 1059 K when a 5% tensile strain is applied. Furthermore, the BHS-CrN2 in the ferromagnetic state shows a significant in-plane magnetic anisotropy energy of 0.01 meV per Cr, and the CrP2 and CrAs2 show a large out-of-plane magnetic anisotropy energy of 0.207 and 0.988 meV per Cr, respectively. The results show that the intrinsic ferromagnetic semiconductor BHS-CrN2 has good stability, high Curie temperature, and tunable magnetic properties, which is a promising material for room-temperature spintronic devices.