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 behaviour. 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.Comment: 22 pages, 8 figure
