Graphyne: Hexagonal network of carbon with versatile Dirac cones

Bog G. Kim, Hyoung Joon Choi

Research output: Contribution to journalArticlepeer-review

277 Citations (Scopus)


We study α, β, and γ graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is due to remarkable roles of the carbon triple bonds in electronic and atomic structures. The carbon triple bonds modulate effective hopping matrix elements and reverse their signs, resulting in Dirac cones with reversed chirality in α graphyne, momentum shift of the Dirac point in β graphyne, and switch of the energy gap in γ graphyne. Furthermore, the triple bonds provide chemisorption sites of adatoms which can break sublattice symmetry while preserving planar sp2-bonding networks. These features of graphyne open new possibilities for electronic applications of carbon-based two-dimensional materials and derived nanostructures.

Original languageEnglish
Article number115435
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
Publication statusPublished - 2012 Sep 21

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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