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 surface, a substrate used for their growth in said experiments. For the sake of comparison, we also consider BN and BCN nanostructures. We show that BN and BCN monolayers bind weakly to Cu, 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 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.88.0453171 More
- Received 16 May 2013
- Published 24 July 2013
©2013 American Physical Society