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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.