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

2016/04/02 by Guo Wang, Wang, Guo
Materials Science · #2D Materials and Applications #FOS: Physical sciences #Graphene research and applications #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.1604.00510

openalex publication_date 2016/04/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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

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