Metallic B2C3P Monolayer as Li-Ion Battery Materials: A First-Principles Study

Abstract

The search for and design of high-performance electrode materials is always an important topic in rechargeable batteries. Using a global structure prediction method together with first-principles calculations, a free-standing two-dimensional B2C3P monolayer with honeycomb structure was identified. The stability of the B2C3P monolayer was confirmed by cohesive energy, phonon curves, and ab initio molecular dynamics calculations. Of note, the B2C3P monolayer was demonstrated to be metallic, which shows excellent performance for Li-ion batteries. For example, the B2C3P monolayer also exhibited a metallic characteristic after Li adsorption, therefore the ability to keep good electrical conductivity during battery operation. Furthermore, when a B2C3P monolayer is used as a lithium-ion battery anode, it shows an ultra-high theoretical capacity of 3024 mAh/g, and a comparatively low diffusion barrier of 0.33 eV. All calculated results showed that the B2C3P monolayer is an appealing anode material, and has great potential in energy storage devices.