Perera, Delwin_First-principles calculations on grain boundaries in nanocrystalline graphene

Perera, Delwin_First-principles calculations on grain boundaries in nanocrystalline graphene

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Figure 1: Transport calculation setup and electronic structure of graphene bicrystals. (a) Setup for an armchair/zigzag bicrystal [(5, 0)|(3, 3)]. (b), (c) Contour plots of the top most valence band in the twodimensional Brillouin zone of two differently orientated graphene grains [(5, 3)|(7, 0)] under a tensile strain of 10% along the ky axis. The resulting supercell is only periodic along the kx direction. The bright spots indicate the positions of the Dirac cones and the dashed black lines show the position of the Dirac cones along the kx axis in the unstrained case.