Emergence of ferrimagnetic half-metallicity in two-dimensional MXene Mo3N2F2

Ferrimagnetic half-metal is more promising in spintronic devices than its ferromagnetic counterpart due to its lower stray fields and favorable robustness of magnetism. In comparison to the three-dimensional counterpart, the realization on two-dimensional ferrimagnetic half-metal remains blank up to date. Here, based on first-principles calculations and Monte Carlo simulations, we predict a ferrimagnetic half-metallicity in two-dimensional MXene Mo3N2F2 with a Curie temperature of 237 K and a considerable magnetic anisotropy energy. The ferrimagnetic coupling is mainly from the interactions of itinerant d electron between different Mo layers, and thus endows a 100% spin-polarization at the Fermi level with a sizable half-metallic gap of 0.47 eV. Such ferrimagnetic half-metallicity is also robust against external strains. Additionally, diverse magnetic and electronic characters can be controlled, depending on a differently terminated Mo3N2F2 surface. These findings provide an ideal platform to design spintronic devices related to two-dimensional ferrimagnetic half-metals.