Electronic structure and stability of layered superlattice composed of graphene and boron nitride monolayer

Yuki Sakai, Takashi Koretsune, Susumu Saito

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)

Abstract

We study superlattices with alternate stacking of graphene and boron nitride monolayers. We propose several candidate stacking sequences of the superlattices, and optimize their geometries based on the energetics in the framework of the density functional theory. From the total energies of the superlattices with the candidate stacking sequences, we identify the most stable stacking sequence. The atomic configuration of the superlattice with the most stable stacking sequence is found to have the shortest B-C distance among all the optimized superlattice geometries, indicating a strong interaction between the carbon and boron atoms. We also study the electronic structure of the superlattices in detail. It is revealed that the most stable structure exhibits metallic electronic properties.

Original languageEnglish
Article number205434
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number20
DOIs
Publication statusPublished - 2011 May 31
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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