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Two-dimensional Cr2N MXene as well as the surface-passivated Cr2NF2,Cr2N(OH)2 and Cr2NO2 are investigated by using density functional theory. TheCr2N is an anti-ferromagnetic metal. The F atom or OH group-passivation doesnot change the anti-ferromagnetic characteristics. However, Cr2NO2 has aferromagnetic ground state, which is a half-metal. The half-metallicity ofCr2NO2 is still robust when bias is applied to the nanometer sized device. Thehalf-metallicity is intrinsic and does not require atomically clean surfaces.Therefore the stable surface-oxygen-passivated MXene is a good candidate forspintronics.

A Theoretical Prediction on the Intrinsic Half-Metallicity in the Surface-Oxygen-Passivated Cr2N MXene