• 文献标题:   Graphene-based heterostructures with moire superlattice that preserve the Dirac cone: a first-principles study
  • 文献类型:   Article
  • 作  者:   KONG XR, LI LY, PEETERS FM
  • 作者关键词:   moire superlattice, graphene, firstprinciple, vdw heterostructure
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Univ Antwerp
  • 被引频次:   1
  • DOI:   10.1088/1361-648X/ab132f
  • 出版年:   2019

▎ 摘  要

In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained.