Journal
ACS NANO
Volume 4, Issue 4, Pages 1971-1976Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn100028q
Keywords
graphene nanoribbons; quantum transport; edge reactivity; density-of-state
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Funding
- Belgium F.R.S.-FNRS
- Alexander Von Humboldt Foundation
- CARNOT Institute (LETI)
- Marie-Curie fellowship
- Juan de la Cierva Program
- Spanish MIC INN [FIS2008-05805]
- Communaute Francaise de Belgique
- French National Agency (ANR) [ANR-09-NANO-016-01]
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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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