First principles study of bilayer graphene formed by zigzag nanoribbons


The authors investigate stability of many bilayer configurations shaped by vi- and twelve-zigzag graphene nanoribbons (GNR) within the framework of density operate theory. Electronic structure calculations notice the AB-α bilayer to be energetically preferred, and also the AB-β bilayer is found to converge to the AB-α bilayer within the geometry optimisation process. Besides the AB-α bilayer, the authors find other stable bilayer configurations as local minima on the energy surface obtained by displacing the high layer relative to the bottom layer of GNR. These configurations are related to the AB-stacking and predicted to be magnetic in nature, therefore making the bilayer GNRs to be promising candidates for device applications at nanoscale.

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