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

• Published in: Scientific reports 2024-05, Vol.14 (1), p.11180-11180, Article 11180
• Main Authors: Kasprzak, Grzegorz T, Jarosik, Marcin W, Durajski, Artur P
• Format: Article
• Language: English
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-61939-x

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