Electronic, elastic, and optical properties of monolayer BC2N

Abstract

The structural stability, electronic structure, elasticity, and optical properties of four types of monolayer BC2N have been investigated from first principles using calculation based on density functional theory. The results show that the structural stability of BC2N increases with the number of C–C and B–N bonds. By calculating the two-dimensional Young's modulus, shear modulus, Poisson's ratio, and shear anisotropic factors in different directions, four structures present various anisotropies and the most stable structure is almost isotropic. For C-type BC2N, the values of two-dimensional Young's modulus, shear modulus, and bulk modulus (309, 128, 195GPam−1), are smaller than those of graphene (343, 151, 208) but bigger than those of h-BN (286, 185, 116). Furthermore, the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss spectrum are also calculated to investigate the mechanism underpinning the optical transitions in BC2N, revealing monolayer BC2N as a candidate window material.