Structure sensitivity of electronic transport across graphene grain boundaries
D Perera and J Rohrer, PHYSICAL REVIEW B, 98, 155432 (2018).
Graphene grown by large-scale synthesis methods usually contains grain boundaries. They can strongly affect the electronic and mechanical properties of graphene and it is promising to exploit them for the design of electronic components and sensors. Here, we consider semiconducting graphene bicrystals and study how grain boundary structure variations influence electron transport using density functional theory in conjunction with the nonequilibrium Green function method. We find that the size of the transport gap in these bicrystals is not changed by structure variations. Interestingly however, electron transport outside the transport gap is very sensitive to modifications of the grain boundary. We show that these results can be understood within the ballistic transport approximation and by inspecting the electronic density of states resolved in energy-momentum space. Our findings suggest that the electronic response of graphene bicrystals can be controlled not only by grain misorientation but also by manipulation of the grain boundary structure.
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