https://doi.org/10.1140/epjb/s10051-023-00557-4
Regular Article - Solid State and Materials
Two-dimensional silicether as an excellent anode material for magnesium-ion battery with high capacity and fast diffusion ability
1
College of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications, 210023, Nanjing, China
2
College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, 210023, Nanjing, China
b
yexj@njupt.edu.cn
c
csliu@njupt.edu.cn
Received:
11
March
2023
Accepted:
6
June
2023
Published online:
23
June
2023
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.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
