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A Promising Half-Metallic MXene Monolayer Ti2ZnC2 Induced by the Charge States

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Abstract

The Ti-based MXenes have aroused the enthusiastic attention due to their discovered application in electronics, optics, energy storage and Li-ion batteries. In order to broaden their application into the spintronics, the half-metallic Ti-based MXenes should be studied in system. In this paper, a MXene monolayer Ti2ZnC2 was proposed as a highly spin-polarized 2D nanomaterials based on the first-principles calculation. Significantly, the monolayer Ti2ZnC2 is a promising half-metallic 2D nanomaterial in positive charge states. If the charge states vary from n =  + 1 to n =  + 4, the magnetic moments of the 2 × 2 × 1 Ti2ZnC2 supercell decrease from 7.00 µB to 4.00 µB per unit (integer magnetic moments), indicating the half-metallicity of this monolayer is stable. The half-metallicity and the magnetic moments are contributed mainly by the spin-polarized Ti-ions. In the charge state n =  + 4, if the strains vary from + 3.0 to − 3.0%, the half-metallicity of this monolayer keeps well. If the strains on the monolayer decrease, the half-metallic gaps of the monolayer increase, inferring that the half-metallicity of the MXene monolayer may be improved by compressive strains. The electronic structure of a Ti-ion in the charge state n =  + 4 is analyzed as t32g↑t32g↓eg1↑ based on the crystal field theory, from which the magnetic moment of this monolayer is 4.00 µB, agreeing well with calculated results.

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Acknowledgements

We gratefully acknowledge funding supporting from the Scientific and Technological Research of Chongqing Municipal Education Commission (KJZD-K202100602).

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Authors and Affiliations

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

    Wang Yang, Wang Lian-Yan, Huang Cheng-Cai, Yao qian, Li Deng-Feng & Liu Jun

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

    Wang Yang, Wang Lian-Yan, Huang Cheng-Cai, Yao qian, Li Deng-Feng & Liu Jun

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  1. Wang Yang
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  2. Wang Lian-Yan
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  3. Huang Cheng-Cai
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Correspondence to Liu Jun.

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Yang, W., Lian-Yan, W., Cheng-Cai, H. et al. A Promising Half-Metallic MXene Monolayer Ti2ZnC2 Induced by the Charge States. J Supercond Nov Magn 35, 2127–2134 (2022). https://doi.org/10.1007/s10948-022-06244-2

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  • DOI: https://doi.org/10.1007/s10948-022-06244-2

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