Calculation of electronic and structural properties of BC3

We have determined the equilibrium geometry and electronic structure of the compound, BC3 using the ab initio pseudopotential local orbital approach and the local-density functional formalism. The boron-carbon compound, BC3, is a layered material with gra- phitic structure, where every fourth carbon atom is substituted by boron. The nearest-neighbor distances are predicted to be 1.42 A for the C-C bond and 1.55 A for the B-C bond. A monolayer of BC3 is found to be a semiconductor, and the observed metallic behavior of the bulk sample arises from interactions between neighboring layers in BC3 with AA and AB stacking. Based on total-energy calculations, we find BC3 to be less stable than graphite for the structures investigated.