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 language | English |
|---|---|
| Article number | 115435 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 86 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 2012 Sep 21 |
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All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
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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 journal › Article
TY - JOUR
T1 - Graphyne
T2 - Hexagonal network of carbon with versatile Dirac cones
AU - Kim, Bog G.
AU - Choi, Hyoung Joon
PY - 2012/9/21
Y1 - 2012/9/21
N2 - 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.
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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U2 - 10.1103/PhysRevB.86.115435
DO - 10.1103/PhysRevB.86.115435
M3 - Article
VL - 86
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 11
M1 - 115435
ER -