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

doi:10.1088/1674-1056/ac5d2e

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.

Keywords: β-GeS anode alkali metal ion batteries first-principles

Received: 27 December 2021
Revised: 02 March 2022
Accepted manuscript online: 14 March 2022

PACS:	63.20.dk	(First-principles theory)
	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)

Fund: 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).

Corresponding Authors: Shangquan Zhao, Naigen Zhou
E-mail: sqzhao@ncu.edu.cn;ngzhou@ncu.edu.cn

Cite this article:

Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)^†, and Naigen Zhou(周耐根)^‡ First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries 2022 Chin. Phys. B 31 096301

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

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