Application of B3S Monolayer as a Promising Anode in K-Ion Batteries

Choosing a suitable anode material is considered to be very important in developing high-performance batteries. In this study, density functional theory (DFT) computations are done for investigating the potential application of a B3S monolayer as an anode material. As an anode material, the B3S monolayer can be expected to have high performance with a lower potassium (K) diffusion barrier and the open-circuit voltage of the B3S monolayer, which are Ea < 0.37 eV and ∼ 0.19 V respectively. Moreover, its storage capacity is high (1642 mA h g−1). Finally, the metallicity of this monolayer is investigated, showing that the battery operating cycle and electrical conductance are good. Overall, the results reveal that the B3S monolayer can be considered as an encouraging anode material in K-ion batteries.