2011/12/31 by Bog G. Kim, Hyoung Joon Choi
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Advancements in Battery Materials #Carbon fibers #Chemical physics #Composite material #Composite number #Condensed matter physics #Dirac (video compression format) #Double bond #Graphene #Graphene research and applications #Graphyne #Materials science #Nanotechnology #Physics #Quantum mechanics #Triple bond #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.86.115435
published as Physical Review B 86, 115435 (2012) · 5 pages, 5 figures, 1 table
openalex publication_date 2012/09/21 · arxiv created 2013/03/09 · arxiv updated 2013/03/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We study \ensuremathα, \ensuremathβ, and \ensuremathγ 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 \ensuremathα graphyne, momentum shift of the Dirac point in \ensuremathβ graphyne, and switch of the energy gap in \ensuremathγ 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.