Accurate Six-Band Nearest-Neighbor Tight-Binding Model for the π-Bands of Bulk Graphene and Graphene Nanoribbons
Date of this Version3-2011
Timothy B. Boykin, Mathieu Luisier, Gerhard Klimeck, Xueping Jiang, Neerav Kharche, Yu Zhou, and Saroj K. Nayak. Accurate six-band nearest-neighbor tight-binding model for the π-bands of bulk graphene and graphene nanoribbons. Journal of Applied Physics 109, 104304 (2011); doi: http://dx.doi.org/10.1063/1.3582136
Accurate modeling of the ␣-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.
Nanoscience and Nanotechnology