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

Based on the density functional theory calculations, we have investigated the feasibility of two-dimensional beta-GeS monolayer as high-performance anodes for alkali metal ion batteries. The results show that the electrical conductivity of beta-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 beta-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 beta-GeS monolayer is a promising anode material for Na-ion batteries with high performance.

Automated summary

Based on density functional theory calculations, the feasibility of using a two-dimensional beta-GeS monolayer as a high-performance anode for alkali metal ion batteries was investigated. The results showed that the electrical conductivity of the beta-GeS monolayer could be enhanced by adsorbing alkali metal atoms, leading to a semiconductor-to-metal transition. The low diffusion barriers of alkali metal atoms on the beta-GeS surface indicated a rapid charge/discharge rate without metal clustering. Moreover, the beta-GeS monolayer exhibited a low average open-circuit voltage and a high theoretical capacity for Na, making it a promising anode material for high-performance Na-ion batteries.