Computational screening of C6BN monolayer as a promising anode material for Li/Na-ion batteries

A promising anode candidate with substantial potential is currently in high demand for alkali-ion batteries. In the current research, we studied the electronic and electrochemical properties of the newly reported carbon-rich C₆BN monolayer as a potential anode material for Li/Na-ion batteries using density functional theory computation. Initial findings verify the structural, mechanical, thermal, dynamical and thermodynamic stability of the C₆BN monolayer. As an anode material, the C₆BN monolayer achieves a high theoretical Li/Na storage capacity (TSC) of 830/553 mA h g⁻¹. The 2D C₆BN surface exhibits a low diffusion barrier of 0.12 eV for Li and 0.09 eV for Na, enabling fast diffusion of Li/Na ions. The calculated average open circuit voltages (OCVs) of 0.47 V and 0.43 V for Li and Na adsorbed C₆BN respectively, align well with commercial design requirements. Furthermore, an improved electrical conductivity in C₆BN for Li/Na-ion batteries is noted. These remarkable findings position the 2D C₆BN as a potential host material for Li/Na-ion batteries.