First-principles study of structural and electronic properties ofBxNyCz nanocones

Abstract

We have studied, through first-principles calculations, the stabilityand electronic properties of carbon–boron nitride nanocones(BxNyCz) with disclinationangles equal to 60° and 120°. It is shown that the formation energy depends strongly on the number of C–C andB–N bonds at the cones, while the disclination angles play a secondary role whendetermining the structure’s stability. In addition, we have investigated the electronicstructure of these nanocones and it was found that their energy gaps vary from≈0 to 0.64 eV, depending strongly on the distribution of B, C, and N atoms at the cone,independently of the disclination angle.