Ren Hai-Lin, Su Yang, Zhao Shuai, Li Cheng-Wei, Wang Xiao-Min, Li Bo-Han, Zhang Bo-Wen
Xinjiang Key Laboratory of Novel Functional Materials Chemistry,College of Chemistry and Environmental Sciences, Kashi University, Kashi, 844000, China.
School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051, China.
Heliyon. 2024 Aug 27;10(17):e37008. doi: 10.1016/j.heliyon.2024.e37008. eCollection 2024 Sep 15.
Material design is essential for the development and preparation of new materials. In this paper, a new two-dimensional heterostructure material (B@Si) consisting of boronene and silicene is designed and used as an anode material for lithium-ion batteries in order to improve the performance of lithium-ion batteries, and the structural properties, stability, electronic properties, and performance as an anode material for lithium-ion batteries are systematically investigated by first-principle calculations of the B@Si heterostructure. The results show that the B@Si heterostructure is energetically, thermodynamically and dynamically stable, and although the Dirac cone in the energy band structure of silicene disappears after the formation of the heterojunction, the overall electrical conductivity of the material improves considerably and the electron transport rate is faster. Due to the synergistic effect, Li has more stable adsorption sites and lower diffusion barriers than boronene and silicene in the B@Si heterostructure, higher theoretical specific capacity (1208 mAhg), and stronger mechanical properties (C = 296.6 N/m, C = 142.8 N/m). The volume expansion in the fully lithiated state is also only 8 %. These advantages indicate that B@Si heterostructures are good potential anode materials for high-performance Li-ion batteries.
材料设计对于新型材料的开发和制备至关重要。本文设计了一种由硼烯和硅烯组成的新型二维异质结构材料（B@Si），并将其用作锂离子电池的负极材料，以提高锂离子电池的性能。通过对B@Si异质结构进行第一性原理计算，系统地研究了其结构特性、稳定性、电子特性以及作为锂离子电池负极材料的性能。结果表明，B@Si异质结构在能量、热力学和动力学方面都是稳定的。虽然硅烯能带结构中的狄拉克锥在异质结形成后消失，但材料的整体电导率显著提高，电子传输速率更快。由于协同效应，在B@Si异质结构中，锂比硼烯和硅烯具有更稳定的吸附位点和更低的扩散势垒，理论比容量更高（1208 mAh/g），机械性能更强（C₁ = 296.6 N/m，C₂ = 142.8 N/m）。在完全锂化状态下的体积膨胀也仅为8%。这些优点表明，B@Si异质结构是高性能锂离子电池的良好潜在负极材料。
