Two dimensional h-BSb mono-layer as a promising anode material for lithium-ion batteries studied from ab initio simulations

Lithium-ion batteries (LIBs) are the most used systems for storing energy, however finding appropriate negative electrodes is a key factor for developing new LIBs with better performances. Based on first principle calculations, we suggest a two dimensional material, honeycomb boron antimony (h-BSb), as a high quality anode material for LIBs. The strong interaction between Li-ions and the h-BSb mono-layer suggests that lithium atoms do not prefer clustering during the lithiation process. Our results showed that the h-BSb mono-layer has undergone a semiconductor-to-metal transition upon lithiation starting from the first adsorbed Li-ion. The relatively high ionic conductivity and low barrier energy 0.42 eV of Li-ion on the h-BSb mono-layer suggest the suitability of this compound for an efficient charge/discharge process. Also, we obtained a specific capacity up to 404.4 mAhg−1 for Li-ions, which is higher than that of the graphite anode. All these characteristics suggest that the h-BSb mono-layer is a promising anode material for the next generation of LIBs.