Harnessing two dimensional B2C monolayer as an anode material in potassium ion batteries: DFT and AIMD study

Abstract

One of the key strategies for development of next-generation high-performance rechargeable batteries involves exploring novel anode materials. In this paper, through meticulous first-principles calculations, the potential of B₂C monolayer as an anode material in potassium-ion batteries (KIBs) has been explored. By assessing formation energy, the stability of stand-alone B₂C monolayer was evaluated. Our calculations showed metallic properties of the B₂C monolayer which makes it particularly advantageous for energy storage, ensuring robust electronic conductivity during charging and discharging process of battery. Molecular dynamics simulations have also been performed to study thermal stability of pristine and potassinated B₂C monolayer. Remarkably, the B₂C monolayer surpasses conventional two-dimensional (2D) materials in terms of diffusion energy barrier, and storage capacity. With a theoretical specific capacity (TSC) of 796.9 mAhg⁻¹, along with low diffusion barrier of 0.07 eV, B₂C monolayer emerges as a promising anode material in KIBs.