Graphyne

Hexagonal network of carbon with versatile Dirac cones

Bog G. Kim, Hyoung Joon Choi

Research output: Contribution to journalArticle

185 Citations (Scopus)

Abstract

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
Volume86
Issue number11
DOIs
Publication statusPublished - 2012 Sep 21

Fingerprint

Cones
cones
Carbon
carbon
Crystal atomic structure
Adatoms
Graphite
Chirality
Chemisorption
chirality
atomic structure
Chemical elements
chemisorption
Graphene
preserving
sublattices
adatoms
Electronic structure
Nanostructures
Momentum

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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Graphyne : Hexagonal network of carbon with versatile Dirac cones. / Kim, Bog G.; Choi, Hyoung Joon.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 86, No. 11, 115435, 21.09.2012.

Research output: Contribution to journalArticle

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AB - 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.

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