Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-02-08
J. Appl. Phys. 109, 104304 (2011)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 figures
Scientific paper
10.1063/1.3582136
Accurate modeling of the pi-bands of armchair graphene nanoribbons (AGNRs) requires correctly reproducing asymmetries in the bulk graphene bands as well as providing a realistic model for hydrogen passivation of the edge atoms. The commonly used single-pz orbital approach fails on both these counts. To overcome these failures we introduce a nearest-neighbor, three orbital per atom p/d tight-binding model for graphene. The parameters of the model are fit to first-principles density-functional theory (DFT) - based calculations as well as to those based on the many-body Green's function and screened-exchange (GW) formalism, giving excellent agreement with the ab initio AGNR bands. We employ this model to calculate the current-voltage characteristics of an AGNR MOSFET and the conductance of rough-edge AGNRs, finding significant differences versus the single-pz model. These results show that an accurate bandstructure model is essential for predicting the performance of graphene-based nanodevices.
Boykin Timothy B.
Jiang Xueping
Kharche Neerav
Klimeck Gerhard
Luisier Mathieu
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