VS2/ Blue Phosphorus composites for high speed lithium ions storage

IF 2.3 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY Physics Letters A Pub Date : 2024-10-15 DOI:10.1016/j.physleta.2024.129988

Shi-cheng Xiao, Gui-ping Tang, Zhi-qiang Fan

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Abstract

Based on first-principles calculations, the potential of the H-VS₂/Blue P heterojunction composite as a lithium-ion battery anode is systematically investigated. This heterojunction composite enhances the stability of the VS₂ structure and increases its overall mechanical strength.The Young's modulus of the composite is 144.69 N/m, markedly exceeding that of the single layer. Furthermore, it modifies the electronic properties of the Blue P monolayer, converting it from an insulating to a metallic state.

The H-VS₂/Blue P heterojunction composite exhibits a high lithium adsorption energy of 4.34 eV and a low diffusion barrier of 0.15–0.19 eV, facilitating rapid lithium-ion migration during charge/discharge cycles. And the theoretical capacity of the heterojunction composite is up to 1211 mAh/g. The combination of elevated adsorption energy, low diffusion barrier, and high theoretical capacity indicates that the H-VS₂/Blue P heterojunction composite is a highly promising anode material for lithium-ion batteries.

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用于高速锂离子存储的 VS2/蓝磷复合材料

基于第一原理计算，系统研究了 H-VS2/Blue P 异质结复合材料作为锂离子电池负极的潜力。这种异质结复合材料增强了 VS2 结构的稳定性，提高了其整体机械强度。复合材料的杨氏模量为 144.69 N/m，明显超过了单层材料。此外，它还改变了蓝 P 单层的电子特性，使其从绝缘状态转变为金属状态。H-VS2/蓝 P 异质结复合材料具有 4.34 eV 的高锂吸附能和 0.15-0.19 eV 的低扩散势垒，有利于锂离子在充放电循环中快速迁移。异质结复合材料的理论容量高达 1211 mAh/g。高吸附能、低扩散势垒和高理论容量的组合表明 H-VS2/Blue P 异质结复合材料是一种极具潜力的锂离子电池负极材料。

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来源期刊

Physics Letters A 物理-物理：综合

CiteScore

5.10

自引率

3.80%

发文量

493

审稿时长

30 days

期刊介绍： Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.