Topological Defects in Graphene: Dislocations and Grain Boundaries

Details Topological Defects in Graphene: Dislocations and Grain Boundaries Topological Defects in Graphene: Dislocations and Grain Boundaries

2010-04-12

arxiv.org/abs/1004.2031v2

Phys. Rev. B 81, 195420 (2010)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

7 pages, 8 figures, 1 table

Scientific paper

10.1103/PhysRevB.81.195420

Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene characterized by arbitrary Burgers vectors as well as grain boundaries, covering the whole range of possible misorientation angles. By using ab initio calculations we investigate thermodynamic and electronic properties of these topological defects, finding energetically favorable symmetric large-angle grain boundaries, strong tendency towards out-of-plane deformation in the small-angle regimes, and pronounced effects on the electronic structure. The present results show that dislocations and grain boundaries are important intrinsic defects in graphene which may be used for engineering graphene-based nanomaterials and functional devices.

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