Graphyne: Hexagonal network of carbon with versatile Dirac cones

Abstract

We study alpha, beta, and gamma 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 alpha graphyne, momentum shift of the Dirac point in beta graphyne, and switch of the energy gap in gamma 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.

5 pages, 5 figures, 1 table

References in corpus (11)

• Electric Field Effect in Atomically Thin Carbon Films
• The electronic properties of graphene
• Energy Gaps in Graphene Nanoribbons
• Substrate-induced band gap opening in epitaxial graphene
• A tight-binding approach to uniaxial strain in graphene
• All-graphene integrated circuits via strain engineering
• Origins of anomalous electronic structures of epitaxial graphene on silicon carbide
• Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures
• Zero modes of tight binding electrons on the honeycomb lattice
• Comment on "Band structure engineering of graphene by strain: First-principles calculations"
• Band gap opening by two-dimensional manifestation of Peierls instability in graphene

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• Topological carbon materials: a new perspective
• Kekule Lattice in Graphdiyne: Coexistence of Phononic and Electronic Higher-Order Band Topology
• Carbon ene-yne graphyne monolayer as an outstanding anode material for Li/Naion batteries
• Giant magnetoresistance and spin Seebeck coefficient in zigzag a-graphyne nanoribbons
• Conetronics in 2D Metal-Organic Frameworks: Double Dirac Cones, Magnetic Half Dirac Cones and Quantum Anomalous Hall Effect
• Tight-binding theory of spin-orbit coupling in graphynes
• Dirac-semimetal phase diagram of two-dimensional black phosphorus
• Second-order and real Chern topological insulator in twisted bilayer $\alpha$-graphyne
• Spontaneous antiferromagnetic order and strain effect on electronic properties of $\alpha$-graphyne
• Rigid Unit Modes in $sp$-$s{p}^2$ Hybridized Carbon Systems: Origin of Negative Thermal Expansion
• New Group V Elemental Bilayers: A Tunable Structure Model with 4,6,8-atom Rings
• High-Chern-number bands and tunable Dirac cones in $\beta$-graphyne
• Low energy electron-phonon effective action from symmetry analysis
• Two-dimensional Graphene Heterojunctions: the Tunable Mechanical Properties
• Commensurate-incommensurate solid transition in the ${}^4$He monolayer on $\gamma$-graphyne
• A parameter-free statistical model for two-dimensional carbon nanostructures
• Thermoelectric properties of graphyne from first-principles calculations
• Dirac cones in the spectrum of bond-decorated graphenes
• From Glaphene to Glaphynes: A Hybridization of 2D Silica Glass and Graphynes
• Elastic Properties of Graphyne-based Nanotubes
• The Nature of Interlayer Binding and Stacking of $sp$-$s{p}^2$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
• New Nanoporous Graphyne Monolayer as Nodal Line Semimetal: Double Dirac Points with an Ultrahigh Fermi Velocity