Electronic states of graphitic heterocompounds of carbon, boron and nitrogen

We study theoretically electronic structures of the graphitic materials C3N and BC3. The band structures of these materials are determined in a local-density-functional formalism using the self-consistent numerical-basis-set linear combination of atomic-orbitals method. We estimate the amount of the charge transfers among the individual atoms and find that nitrogen in C3N acts as an acceptor and boron acts as a donor in BC3.