Mxene Monolayer Mn2ZnN2: A Promising Robust Intrinsic Half-metallic Nanosheet.

Two-dimensions half-metallic ferromagnet is more promising in spintronics. In recent years, the half-metallicity and the magnetic properties of the Mxene materials have been the research hotspot of new materials due to their unique crystal characteristics and wide promising applications. In this paper, the geometric structure of the Mxene nanosheet Mn2ZnN2 was optimized, and then its electric and magnetic properties were studied by the first principles calculations. Results show that the Mxene nanosheet Mn2ZnN2 is possibly a kind of robust intrinsic half-metallic nanosheet with the integer magnetic moment 6.00 μB per unit. Its half-metallic character and the magnetic moment mainly come from the spin-polarized Mn-ions induced by the crystal field. If the absolute compression stain is lower 3.0 %, its half-metallicity remains well and the magnetic moment per unit is always 6.00 μB, indicating its half-metallicity and magnetic properties are stable to some extent. More importantly, removing an electron from this nanosheet, its magnetic moment per unit increases from 6.00 μB to 9.00 μB and the half-metallic energy gap of its spin-down subband increase evidently, showing that removing a charge from the nanosheet may improve evidently its half-metallicity and magnetic properties. Therefore, this nanosheet may be one of preferred spintronic electrode materials.