Electronic structure and energetics of BxCyNz layered structures

We investigate the relative stability and electronic structure of several BxCyNz layered structures using first-principles calculations. The twenty structures we considered are derived from a graphite layer by placing carbon, nitrogen, or boron atoms on each site. Interestingly, a structure with B3C2N3 stoichiometry was found to be more stable than the eight BC2N structures in our study. The BCN compositions we considered present a wide range of electronic behaviors. In general, we observe that structures with large values of the electronic band gap have a B/N (x/z) ratio of one.