Electronic properties of mixed-phase graphene/h-BN sheets using real-space pseudopotentials

Zhaohui Huang, Vincent H. Crespi, James R. Chelikowsky

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

A major challenge for applications of graphene is the creation of a tunable electronic band gap. Hexagonal boron nitride has a lattice very similar to that of graphene and a much larger band gap, but B-N and C do not alloy: B-C-N materials tend to phase separate into h-BN and C domains. Quantum confinement within the finite-sized C domains of a mixed B-C-N system can create a band gap, albeit within an inhomogeneous system. Here we investigate the properties of hybrid h-BN/C sheets with real-space pseudopotential density functional theory. We find that the electronic properties are determined not just by geometrical confinement, but also by the bonding character at the h-BN/C interface. B-C terminated carbon regions tend to have larger gaps than N-C terminated regions, suggesting that boron-carbon bonds are more stable. We examine two series of symmetric structures that represent different kinds of confinement: a graphene dot within a h-BN background and a h-BN antidot within a graphene background. The gaps in both cases vary inversely with the size of the graphenic region, as expected, and can be fit by simple empirical expressions.

Original languageEnglish (US)
Article number235425
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number23
DOIs
StatePublished - Dec 19 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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