A Novel BC2N Monolayer as Anode Material for Li-Ion Battery

The stability, mechanical and electronic properties of a BC2N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC2N monolayer shows good thermal and dynamical stabilities, as indicated by the ab initio molecular dynamics simulations and phonon dispersion calculations. The BC2N monolayer exhibits highly anisotropic mechanical properties. The electronic structure calculation based on the hybrid functional suggests that the BC2N monolayer is an indirect bandgap (similar to 1.8 eV) semiconductor. The BC2N monolayer shows linear dichroism and is able to harvest visible and ultraviolet light. To investigate the application of the BC2N monolayer as a potential anode material for Li-ion batteries, the Li adsorption and diffusion on the monolayer were studied. The BC2N monolayer exhibits a high theoretical capacity of 1098 mAh/g for Li-ion batteries. The calculated diffusion barrier of Li ion is 0.45 eV, suggesting a rapid Li-ion charge and discharge rate. The unique mechanical and optical properties of the BC2N monolayer also make it an attractive material for use in advanced nanomechanical and optoelectronic devices.