부산대학교 도서관

The stability, mechanical and electronic properties of a BC[sub.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[sub.2] N monolayer shows good thermal and dynamical stabilities, as indicated by the ab initio molecular dynamics simulations and phonon dispersion calculations. The BC[sub.2] N monolayer exhibits highly anisotropic mechanical properties. The electronic structure calculation based on the hybrid functional suggests that the BC[sub.2] N monolayer is an indirect bandgap (~1.8 eV) semiconductor. The BC[sub.2] N monolayer shows linear dichroism and is able to harvest visible and ultraviolet light. To investigate the application of the BC[sub.2] N monolayer as a potential anode material for Li-ion batteries, the Li adsorption and diffusion on the monolayer were studied. The BC[sub.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[sub.2] N monolayer also make it an attractive material for use in advanced nanomechanical and optoelectronic devices.
Author(s): Xiaowei Chen (corresponding author) [1,2,*,†]; Jiahe Lin [1,2,†]; Qiubao Lin [1,2]; Renquan Li [1]; Hongsheng He [1] 1. Introduction Two-dimensional (2D) layered materials with distinctive chemical and physical properties [...]