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

Yuki Sakai, Takashi Koretsune, and Susumu Saito
Phys. Rev. B 83, 205434 – Published 31 May 2011

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.

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  • Received 13 July 2010

DOI:https://doi.org/10.1103/PhysRevB.83.205434

©2011 American Physical Society

Authors & Affiliations

Yuki Sakai, Takashi Koretsune, and Susumu Saito

  • Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan

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Issue

Vol. 83, Iss. 20 — 15 May 2011

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