Structural and electronic properties of hybrid graphene and boron nitride nanostructures on Cu

Phys. Rev. B 88, 045317 – Published 24 July 2013
Yan Li and Riccardo Mazzarello

Abstract

Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in electronics and optical devices. Here, we perform a first-principles investigation of models of BN-C hybrid monolayers and nanoribbons deposited on the Cu(111) surface, a substrate used for their growth in said experiments. For the sake of comparison, we also consider BN and BC2N nanostructures. We show that BN and BC2N monolayers bind weakly to Cu(111), whereas monolayers with alternating domains interact strongly with the substrate at the B-C interface, due to the presence of localized interface states. This binding leads to a deformation of the monolayers and sizable n doping. Nanoribbons exhibit a similar behavior. Furthermore, they also interact significantly with the substrate at the edge, even in the case of passivated edges. These findings suggest a route to tune the band gap and doping level of BN-C hybrid models based on the interplay between nanostructuring and substrate-induced effects.

DOI: http://dx.doi.org/10.1103/PhysRevB.88.045317

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  • Received 16 May 2013
  • Published 24 July 2013

©2013 American Physical Society

Authors & Affiliations

Yan Li1 and Riccardo Mazzarello1,2,*

  • 1Institute for Theoretical Solid State Physics, RWTH Aachen University, D-52074 Aachen, Germany
  • 2JARA-FIT and JARA-HPC, RWTH Aachen University, D-52074 Aachen, Germany

  • *mazzarello@physik.rwth-aachen.de

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