ELECTRONIC BAND-STRUCTURE OF GRAPHITE-BORON NITRIDE ALLOYS

Extended-HuŒckel crystal orbital band calculations, frontier crystal orbital analysis, and degenerate-level perturbation theory are used to explore the electronic structure of several graphite-boron nitride alloys: BC3, C3N, BC2N, and their structural isomers. These materials are treated as two-dimensional solids, and the effect of crystal relaxation on the bandgap is considered. Similarities and differences between the band diagrams of these structurally similar materials are discussed and understood in a simple crystal orbital framework. © 1990 American Chemical Society.