Scholarlink

<p>Heterojunctions can provide higher energy density, power density, and stability. Different material heterojunction combinations can optimize the energy storage and conversion process. This paper selects black phosphorene as the substrate material to form a heterostructure Si@P with single-layer silicene. Through first-principles calculations, the structural characteristics, stability, adsorption and diffusion properties of Li of Si@P and single-layer silicene are systematically studied. The results show that black phosphorene and silicene are connected by covalent bonds. Its energy band arrangement belongs to type II energy band structure. The Rashba spin-orbit coupling effect of black phosphorene is enhanced by the monolayer of silicene. This makes it have an adjustable band gap and can be directly transformed into a conductor under the action of an external electric field. Due to the synergistic effect, the Si@P heterostructure has higher Li adsorption stability, lower diffusion energy barrier (as low as 0.16&#xa0;eV only), and higher physical and mechanical properties than single-layer silicene. These advantages all indicate that the Si@P heterostructure is a potential anode material for lithium-ion batteries.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Potential Applications of Adjustable Band Gap Si@P 2D Heterostructures in Anode Materials for Lithium-Ion Batteries: First-Principles Study

  • 期刊论文

  • 发表日期：

    2025年10月7日

查看全文
  • Junjie Wang,
  • Bohan Li,
  • Yingying Huang,
  • Jinlin Lu

摘要

Heterojunctions can provide higher energy density, power density, and stability. Different material heterojunction combinations can optimize the energy storage and conversion process. This paper selects black phosphorene as the substrate material to form a heterostructure Si@P with single-layer silicene. Through first-principles calculations, the structural characteristics, stability, adsorption and diffusion properties of Li of Si@P and single-layer silicene are systematically studied. The results show that black phosphorene and silicene are connected by covalent bonds. Its energy band arrangement belongs to type II energy band structure. The Rashba spin-orbit coupling effect of black phosphorene is enhanced by the monolayer of silicene. This makes it have an adjustable band gap and can be directly transformed into a conductor under the action of an external electric field. Due to the synergistic effect, the Si@P heterostructure has higher Li adsorption stability, lower diffusion energy barrier (as low as 0.16 eV only), and higher physical and mechanical properties than single-layer silicene. These advantages all indicate that the Si@P heterostructure is a potential anode material for lithium-ion batteries.