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Two-dimensional silicether as an excellent anode material for magnesium-ion battery with high capacity and fast diffusion ability

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  • Rui Zhao

    (Nanjing University of Posts and Telecommunications)

  • Xiao-Juan Ye

    (Nanjing University of Posts and Telecommunications)

  • Chun-Sheng Liu

    (Nanjing University of Posts and Telecommunications)

Abstract

Exploring the excellent anode materials for metal-ion batteries is a hot spot in the energy storage field. Based on first-principles calculations, we propose two-dimensional (2D) silicether monolayer to be an outstanding anode for magnesium-ion batteries (MIBs). The relatively large adsorption energy (1.00 eV) for single Mg atom indicates good structural stability. Silicether could undergo the transition from semiconductor to metal even at a low Mg concentration (0.0625). Furthermore, silicether exhibits the low diffusion barrier (0.21 eV), the maximum storage capacity of 744 mAh g−1, and a suitable open-circuit voltage (0.69–0.84 eV). A slight deformation and volume changes during full intercalation of Mg reveal a favorable cyclability. The above results suggest that silicether could be a promising candidate for MIBs. Graphical abstract Silicether as a new anode material for MIBs: fast ion mobility, high storage capacity,and appropriate OCV.

Suggested Citation

  • Rui Zhao & Xiao-Juan Ye & Chun-Sheng Liu, 2023. "Two-dimensional silicether as an excellent anode material for magnesium-ion battery with high capacity and fast diffusion ability," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(6), pages 1-7, June.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:6:d:10.1140_epjb_s10051-023-00557-4
    DOI: 10.1140/epjb/s10051-023-00557-4
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