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<p>In this work, we employ first-principles methods to investigate the effects of dopant elements on the sodium adsorption and diffusion characteristics on silicene, which is a potential anode material for sodium-ion batteries. The findings reveal that doping can significantly enhance the structural stability of silicenes. Among the silicenes, the Si-P system exhibits the lowest binding energy, indicating the highest structural stability, while the Si-Ge system possesses the lowest Na adsorption energy. Based on the open-circuit voltage, silicene with Al has a relatively lower voltage, which is beneficial for preventing dendrite growth. Most importantly, Na has a lower diffusion energy barrier on the Al-doped silicene than the pristine silicene, affording the most promising sodium ion adsorption and diffusion properties among the other silicenes studied in the work, with a theoretical capacity of 958&#xa0;mAh/g. The current work lays a theoretical foundation for the advancement of high-performance silicon-based sodium-ion battery anode materials.</p> Graphical Abstract <p></p>

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Physical Properties of Doped Silicene Anodes for Na-Ion Battery: A First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年4月29日

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  • Wentao Zhou,
  • Shuaiyi Shui,
  • Jia Song,
  • Hongru Li,
  • Xinyu Zhang,
  • Shaoqiang Guo

摘要

In this work, we employ first-principles methods to investigate the effects of dopant elements on the sodium adsorption and diffusion characteristics on silicene, which is a potential anode material for sodium-ion batteries. The findings reveal that doping can significantly enhance the structural stability of silicenes. Among the silicenes, the Si-P system exhibits the lowest binding energy, indicating the highest structural stability, while the Si-Ge system possesses the lowest Na adsorption energy. Based on the open-circuit voltage, silicene with Al has a relatively lower voltage, which is beneficial for preventing dendrite growth. Most importantly, Na has a lower diffusion energy barrier on the Al-doped silicene than the pristine silicene, affording the most promising sodium ion adsorption and diffusion properties among the other silicenes studied in the work, with a theoretical capacity of 958 mAh/g. The current work lays a theoretical foundation for the advancement of high-performance silicon-based sodium-ion battery anode materials.

Graphical Abstract