First principles study of hydrogenated BxNyCz nanolayers

Abstract

In the present work, first-principle calculations are applied to investigate the stability and electronic structure of hydrogenated boron nitride and carbon monolayers containing C or BN nanodomains, respectively. From the obtained results, it is possible to infer that the predominance of B–N bonds induces higher structural stability. Such stability can also depend on the size of the nanodomain and the composition of the medium where the synthesis process may occur. The calculations results indicate that pristine layers and structures incorporating nanodomains, formed by a cluster of hexagons, are nonmagnetic semiconductors with a direct bandgap. Nanodomains that exhibit ramification bonds induce the nanosheets to present a deficiency or an excess of electrons. No effective polarization of the electronic states was observed at the relaxed structures, with the only exception of the B53C9N50H layer.