Complex evolution of the electronic structure from polycrystalline to monocrystalline graphene: generation of a new Dirac point

Abstract

First principles calculations, employed to address the properties of polycrystalline graphene, indicate that the electronic structure of tilt grain boundaries in this system displays a rather complex evolution towards graphene bulk, as the tilt angle decreases, with the generation of a new Dirac point at the Fermi level, and an anisotropic Dirac cone of low energy excitations. Moreover, the usual Dirac point at the {\bf K} point falls below the Fermi level, and rises towards it as the tilt angle decreases. Further, our calculations indicate that the grain-boundary formation energy behaves non-monotonically with the tilt angle, due to a change in the the spatial distribution and relative contributions of the bond-stretching and bond-bending deformations associated with the formation of the defect.

4 pages (+ a few references on 5th page). Contains text (.tex) file + 4 figures + pdf file

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Cited by in corpus (5)

• Cones, pringles, and grain boundary landscapes in graphene topology
• Hydrogenated grain boundaries in graphene
• Gap opening in topological-defect lattices in graphene
• Magnetic states of linear defects in graphene monolayers: effects of strain and interaction
• Low-temperature thermal conductivity in polycrystalline graphene