Based on the density functional theory calculations,we have investigated the feasibility of two-dimensionalβ-GeS monolayer as high-performance anodes for alkali metal ion batteries.The results show that the electrica...Based on the density functional theory calculations,we have investigated the feasibility of two-dimensionalβ-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 theβ-GeS monolayer is a promising anode material for Na-ion batteries with high performance.展开更多
基金Project supported by the the National Natural Science Foundation of China(Grant Nos.52062035 and 51861023)the Major Discipline Academic and Technical Leaders Training Program of Jiangxi Province,China(Grant No.20213BCJ22056).
文摘Based on the density functional theory calculations,we have investigated the feasibility of two-dimensionalβ-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 theβ-GeS monolayer is a promising anode material for Na-ion batteries with high performance.
