Abstract
We investigate structural and electronic properties of graphene-based one-dimensional (1D) superlattices by means of first-principles calculations. The 1D superlattices are modeled by three different chemical and structural modifications of the carbon lattice. We study partial hydrogenation of graphene, substitution of carbon-atom pairs by boron and nitrogen atoms, and incorporation of ribbons of the recently discovered silicene. Our investigations based on density functional theory provide accurate predictions of structural and electronic properties of all systems under consideration. In detail, the formation of 1D interfaces between two-dimensional honeycomb crystals is studied, including the construction of a coincidence lattice. The importance of the interface for the energy alignment and the Fermi-level position is proven. Finally, we discuss the results in light of the possible realization of a quasi-1D metal.
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.