A Novel BC 2 N Monolayer as Anode Material for Li-Ion Battery

: The stability, mechanical and electronic properties of a BC 2 N monolayer and its potential use as an anode material for Li-ion batteries were explored using the density functional theory calculation. The proposed BC 2 N monolayer shows good thermal and dynamical stabilities, as indicated by the ab initio molecular dynamics simulations and phonon dispersion calculations. The BC 2 N monolayer exhibits highly anisotropic mechanical properties. The electronic structure calculation based on the hybrid functional suggests that the BC 2 N monolayer is an indirect bandgap (~1.8 eV) semiconductor. The BC 2 N monolayer shows linear dichroism and is able to harvest visible and ultraviolet light. To investigate the application of the BC 2 N monolayer as a potential anode material for Li-ion batteries, the Li adsorption and diffusion on the monolayer were studied. The BC 2 N 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 BC 2 N monolayer also make it an attractive material for use in advanced nanomechanical and optoelectronic devices.

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