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

TL;DR

This study uses first-principles calculations to explore how hybrid graphene and boron nitride nanostructures interact with copper surfaces, revealing substrate effects that can tune electronic properties for device applications.

Contribution

It provides new insights into substrate interactions of BN-C hybrid nanostructures, highlighting their potential for electronic property tuning through substrate-induced effects.

Findings

BN and BC2N monolayers bind weakly to Cu(111)

BN-C hybrid monolayers interact strongly at B-C interfaces

Nanoribbons show significant substrate interaction at edges

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 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.