Investigation of N\(_3\)C\(_5\) and B\(_3\)C\(_5\) 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 hitherto unreported two-dimensional B \(_3\) ${}_3$ C \(_5\) ${}_5$ and N \(_3\) ${}_3$ C \(_5\) ${}_5$ bilayer systems as potential anode materials for lithium-ion batteries. The simulation results show that N \(_3\) ${}_3$ C \(_5\) ${}_5$ bilayer is not suitable for anode material due to its thermal instability. On the other hand B \(_3\) ${}_3$ C \(_5\) ${}_5$ 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 B \(_3\) ${}_3$ C \(_5\) ${}_5$ bilayer. Moreover, the high theoretical specific capacity (579.57 mAh/g) connected with moderate volume expansion effect during charge/discharge processes indicates that B \(_3\) ${}_3$ C \(_5\) ${}_5$ is a promising anode material for Li-ion batteries.