First-principle study of electronic structure and optical properties of 3C-BC4N

The 3C-BC4N, as a kind of superhard material with many potential practical applications, is studied using first-principle calculations, evaluating the structural parameters, charge transfers, bond populations, band structures, density of states, and optical properties. All the calculations are performed after geometric optimization starting from a six-atom, trigonal, and unit-cell structure. The results indicate the following: all the configurations are metastable; the band gap of five configurations of 3C-BC4N is highly dependent on the atomic arrangement; BC4N-1 exhibits insulating behavior; BC4N-3 exhibits semiconductor or semimetallic behavior, while BC4N-2, BC4N-4, and BC4N-5 exhibit metallic behavior; and all the configurations are transparent in the visible light region.