BC2N monolayer as a high-performance anode material for potassium-ion batteries

Abstract

As global energy demand rises and fossil fuel resources dwindle, the exploration of sustainable energy alternatives has become imperative. Rechargeable metal-ion batteries, particularly potassium-ion batteries (KIBs), are a key focus in this effort. Graphene, a leading two-dimensional carbon material, has limitations as an anode due to low ion mobility and dendrite formation. Doping graphene with boron and nitrogen can enhance its performance by leveraging the distinct electronegativities of these elements. In this study, we propose a BC₂N monolayer with a honeycomb configuration to assess its potential as an anode for KIBs. The BC₂N monolayer demonstrates a low K-ion migration barrier of 0.13 eV, a theoretical capacity of 1094.10 mA h g⁻¹, and an average open circuit voltage of 0.31 V. The strong hybridization between K s orbitals and B/C/N p_z orbitals facilitates K ion adsorption, boosting storage capacity. The configurations show inherent metallicity, ensuring high electron conductivity. Our findings highlight the BC₂N monolayer as a breakthrough anode material for high performance KIBs, offering valuable insights for future battery development.