中国物理B ›› 2022, Vol. 31 ›› Issue (9): 96301-096301.doi: 10.1088/1674-1056/ac5d2e

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First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries

Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)†, and Naigen Zhou(周耐根)‡   

  1. School of Physics and Materials Science, Nanchang University, Nanchang 330031, China
  • 收稿日期:2021-12-27 修回日期:2022-03-02 接受日期:2022-03-14 出版日期:2022-08-19 发布日期:2022-09-03
  • 通讯作者: Shangquan Zhao, Naigen Zhou E-mail:sqzhao@ncu.edu.cn;ngzhou@ncu.edu.cn
  • 基金资助:
    Project supported by the the National Natural Science Foundation of China (Grant Nos. 52062035 and 51861023) and the Major Discipline Academic and Technical Leaders Training Program of Jiangxi Province, China (Grant No. 20213BCJ22056).

First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries

Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)†, and Naigen Zhou(周耐根)‡   

  1. School of Physics and Materials Science, Nanchang University, Nanchang 330031, China
  • Received:2021-12-27 Revised:2022-03-02 Accepted:2022-03-14 Online:2022-08-19 Published:2022-09-03
  • Contact: Shangquan Zhao, Naigen Zhou E-mail:sqzhao@ncu.edu.cn;ngzhou@ncu.edu.cn
  • Supported by:
    Project supported by the the National Natural Science Foundation of China (Grant Nos. 52062035 and 51861023) and the Major Discipline Academic and Technical Leaders Training Program of Jiangxi Province, China (Grant No. 20213BCJ22056).

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摘要： Based on the density functional theory calculations, we have investigated the feasibility of two-dimensional β-GeS monolayer as high-performance anodes for alkali metal ion batteries. The results show that the electrical conductivity of β-GeS monolayer can be enhanced after adsorbing the alkali metal atoms owing to the semiconductor-to-metal transition. The low diffusion barriers of alkali metal atoms on the β-GeS surface indicate a rapid charge/discharge rate without metal clustering. Moreover, the low average open-circuit voltage (0.211 V) and a high theoretical capacity (1024 mAh·g-1) for Na suggest that the β-GeS monolayer is a promising anode material for Na-ion batteries with high performance.

关键词: β-GeS, anode, alkali metal ion batteries, first-principles

Abstract: Based on the density functional theory calculations, we have investigated the feasibility of two-dimensional β-GeS monolayer as high-performance anodes for alkali metal ion batteries. The results show that the electrical conductivity of β-GeS monolayer can be enhanced after adsorbing the alkali metal atoms owing to the semiconductor-to-metal transition. The low diffusion barriers of alkali metal atoms on the β-GeS surface indicate a rapid charge/discharge rate without metal clustering. Moreover, the low average open-circuit voltage (0.211 V) and a high theoretical capacity (1024 mAh·g-1) for Na suggest that the β-GeS monolayer is a promising anode material for Na-ion batteries with high performance.

Key words: β-GeS, anode, alkali metal ion batteries, first-principles

中图分类号:  (First-principles theory)

  • 63.20.dk
73.22.-f (Electronic structure of nanoscale materials and related systems) 82.47.Cb (Lead-acid, nickel-metal hydride and other batteries) 96.15.Pf (Physical properties of materials)