LAUSR

Abstract Monolayer BSi has been theoretically predicted as a phonon-mediated superconductor. The structural characteristics make two-dimensional (2D) BSi sheets an attractive anode material for rechargeable batteries as well as graphene. In this paper, the band structure, theoretical capacity, open circuit voltage and ion diffusion path of monolayer BSi are systematically investigated by first principle calculation. The monolayer BSi nanosheet exhibits theoretical capacities of 1374 mAhg−1 and 2749 mAhg−1 towards Li and Mg storage, respectively. The controllable volume change and high ion diffusion rate guarantee the high performance of monolayer BSi in Li- and Mg-ion batteries. These results can help to understand the energy-storage mechanisms and evaluate the potential application of 2D BSi materials.