• 文献标题:   Electronic structure and stability of layered superlattice composed of graphene and boron nitride monolayer
  • 文献类型:   Article
  • 作  者:   SAKAI Y, KORETSUNE T, SAITO S
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121 EI 1550-235X
  • 通讯作者地址:   Tokyo Inst Technol
  • 被引频次:   35
  • DOI:   10.1103/PhysRevB.83.205434
  • 出版年:   2011

▎ 摘  要

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.