MXene monolayer Mn2ZnN2: a promising robust intrinsic half-metallic nanosheet

Abstract

Two-dimensional half-metallic ferromagnets are promising in spintronics. In recent years, the half-metallicity and the magnetic properties of the MXene materials have been the research hotspots of new materials due to their unique crystal characteristics and wide applications. In this paper, the MXene nanosheet Mn₂ZnN₂was predicted as a kind of robust intrinsic half-metallic nanosheet whose magnetic moment per unit is the integer 6.00μ_Bbased on the first principles calculations. The half-metallic character and the magnetic moment of this nanosheet mainly result from the spin-polarized Mn-ions induced by the crystal field. If the absolute biaxial compression strain is lower than 3.0%, the half-metallicity remains well and the magnetic moment per unit is always 6.00μ_B, indicating that its half-metallicity and magnetic properties are stable within a certain pressure range. More importantly, the magnetic moment per unit is elevated from 6.00μ_Bto 9.00μ_Band the half-metallic energy gap increases evidently after an electron is removed from this nanosheet, suggesting that the half-metallicity and magnetic properties of this nanosheet may be improved via tuning its charge state.

Keywords: biaxial strain; charge states; first principles calculations; half metallic.