Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations

G. Giovannetti, Petr Khomyakov, G. Brocks, Paul J. Kelly, J. van den Brink

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a boron atom, and the other centered above a BN ring. The resulting inequivalence of the two carbon sites leads to the opening of a gap of 53 meV at the Dirac points of graphene and to finite masses for the Dirac fermions. Alternative orientations of the graphene sheet on the BN substrate generate similar band gaps and masses. The band gap induced by the BN surface can greatly improve room temperature pinch-off characteristics of graphene-based field effect transistors.
Original languageEnglish
Pages (from-to)073102-1-073102-4
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Volume76
Issue number7
DOIs
Publication statusPublished - 2007

Keywords

  • IR-59150
  • METIS-241509

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