Investigation of N3C5 and B3C5 bilayers as anode materials for Li-ion batteries by first-principles calculations

The best choice today for a realistic method of increasing the energy density of a metal-ion battery is to find novel, effective electrode materials. In this paper, we present a theoretical investigation of the properties of two-dimensional B3C5 and N3C5 bilayer systems as potential anode materials for lithium-ion batteries. The simulation results show that N3C5 bilayer is not suitable for anode material due to its thermal instability. On the other hand B3C5 is stable, has good electrical conductivity, and is intrinsically metallic before and after lithium intercalation. The low diffusion barrier (0.27 eV) of Li atoms shows a good charge and discharge rate for B3C5 bilayer. Moreover, the high theoretical specific capacity (579.57 mAh/g) connected with moderate volume expansion effect during charge/discharge processes indicates that B3C5 is a promising anode material for Li-ion batteries.