First-Principles Study of Structural and Electronic Properties of Layered B2CN Crystals

Based on the hexagonal BN structure, six possible layered B2CN structures are constructed. Their total energies, lattice constants as well as electronic properties are calculated using the ab initio pseudopotential density functional method within the local density approximation. The calculated results show that the B2CN-V configuration with AA stacking sequence is the most stable among the six B2CN layered structures. The characteristics of electronic structures indicate that the B2CN-V shows metallicity, which mainly comes from -B1–C–B1–C- chains.