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

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 BC 2 N nanostructures. We show that BN and BC 2 N 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. PACS numbers:1 arXiv:1308.2306v1 [cond-mat.mes-hall]

Spatially resolved one-dimensional boundary states in graphene–hexagonal boron nitride planar heterostructures

“…12). Although the boundary states are spin polarized in the free-standing case 13 as are the edge states of freestanding zigzag hBN nanoribbons 35 , calculations by us and others 36 indicate that the boundary magnetism disappears upon adsorption onto a Cu substrate. The relevant bands, close to the Fermi level, are the occupied bonding states (p CB ) at B-terminated edges and the unoccupied anti-bonding states (p* CN ) at N-terminated edges, both localized at the interface.…”

Lattice Relaxation at the Interface of Two-Dimensional Crystals: Graphene and Hexagonal Boron-Nitride

“…The differential conductance around E F slightly increases as the tip moves close to the G/BN interface (point D). In contrast, a broad feature that peaked around 80 meV appears in the d I /d V spectrum taken at the “bright” spots right at the G/BN interface (point C in Figure d), which can be explained by the enhancement of LDOS around E F from the strong mixing of π-orbitals between C and N (B) at the interface (Figure d) …”

Growth and spectroscopic characterization of monolayer and few-layer hexagonal boron nitride on metal substrates

“…There have been several previous computational studies [29][30][31][32] of h-BN on Cu, but none have dealt with vibrational spectra. The main interest in the present work is in the out-of-plane B-N stretching mode at the Γ-point, which is the only mid-IR mode detectable in the present experiments.…”