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ACS Nano. 2010 Apr 27;4(4):1971-6. doi: 10.1021/nn100028q.

Quantum transport in graphene nanoribbons: effects of edge reconstruction and chemical reactivity.

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  • 1Institute of Condensed Matter and Nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Universite Catholique de Louvain, Place Croix du Sud 1 (PCPM-Boltzmann), 1348 Louvain-la-Neuve, Belgium.


We present first-principles transport calculations of graphene nanoribbons with chemically reconstructed edge profiles. Depending on the geometry of the defect and the degree of hydrogenation, spectacularly different transport mechanisms are obtained. In the case of monohydrogenated pentagon (heptagon) defects, an effective acceptor (donor) character results in strong electron-hole conductance asymmetry. In contrast, weak backscattering is obtained for defects that preserve the benzenoid structure of graphene. Based on a tight-binding model derived from ab initio calculations, evidence for large conductance scaling fluctuations are found in disordered ribbons with lengths up to the micrometer scale.

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