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

• Published in: The European physical journal. B, Condensed matter physics Vol. 96; no. 6
• Main Authors: Zhao, Rui, Ye, Xiao-Juan, Liu, Chun-Sheng
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.06.2023; Springer; Springer Nature B.V
• Subjects: Adsorption; Anodes; Batteries; Complex Systems; Condensed Matter Physics; Diffusion barriers; Diffusion rate; Electrode materials; Energy storage; First principles; Fluid- and Aerodynamics; Ionic mobility; Magnesium; Metal ions; Open circuit voltage; Physics; Physics and Astronomy; Regular Article - Solid State and Materials; Solid State Physics; Storage capacity; Structural stability
• ISSN: 1434-6028; 1434-6036
• DOI: 10.1140/epjb/s10051-023-00557-4

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.