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A Promising Intrinsic Half-Metallic MXene Nanosheet Sc2Li2N3: the First-Principles Study

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Abstract

MXenes have caused much attention due to their unique crystal characteristics, high strength and flexibility, and then wide applications in sensors, electrode materials, and nano-electronics in recent years. In this paper, a promising intrinsic bimetallic half-metallic MXene nanosheet Sc2Li2N3 was predicted based on the first-principles study. It is shown that the half-metallicity of this nanosheet is stable within a certain biaxial stain range and its magnetic moments per unit cell are always 1.00 μB. The half-metallic properties and magnetic moments of the nanosheet are mainly contributed by the non-metallic N-ions, which is different from other half-metallic MXene nanosheets whose half-metallicity origins mainly from the metallic ions. The half-metallicity of this nanosheet may be improved by both the compress strains and positive charge states. Its magnetic moment per unit cell increases with the positive charge states. If nq =  + 2, the magnetic moment per unit cell of this nanosheet is 3.00 μB, which is evidently larger than that of the electric neutral nanosheet Sc2Li2N3. The Curie temperatures of this nanosheet are estimated above the room temperature, suggesting its promising application in spintronics.

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Acknowledgements

We gratefully acknowledge funding supporting from Scientific and Technological Research of Chongqing Municipal Education Commission (KJZD-K202100602) and Chongqing graduate research innovation project (CYS22453).

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Authors and Affiliations

  1. College of Science, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China

    Qian Yao, Lian-Yan Wang, Cheng-Cai Huang, Hao-Yu Huang, Yang Wang, Deng-Feng LI & Jun Liu

  2. Institute for Advanced Sciences, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China

    Qian Yao, Lian-Yan Wang, Cheng-Cai Huang, Hao-Yu Huang, Yang Wang, Deng-Feng LI & Jun Liu

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  1. Qian Yao
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Yao, Q., Wang, LY., Huang, CC. et al. A Promising Intrinsic Half-Metallic MXene Nanosheet Sc2Li2N3: the First-Principles Study. J Supercond Nov Magn 35, 3727–3734 (2022). https://doi.org/10.1007/s10948-022-06436-w

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