Investigation of N $$_3$$ 3 C $$_5$$ 5 and B $$_3$$ 3 C $$_5$$ 5 bilayers as anode materials for Li-ion batteries by first-principles calculations

Abstract 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.