Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations
TB Boykin and M Luisier and N Kharche and X Jaing and SK Nayak and A Martini and G Klimeck, 2012 15TH INTERNATIONAL WORKSHOP ON COMPUTATIONAL ELECTRONICS (IWCE) (2012).
The single pi-orbital model for graphene has been successful for extended, perfectly flat sheets. However, it cannot model hydrogen passivation, multi-layer structures, or rippled sheets. We address these shortcomings by adding a full complement of d-orbitals to the traditional s,p set. To model strain behavior and multi-layer structures we fit scaling exponents and introduce a long-range scaling modulation function. We apply the model to rippled graphene nanoribbons and bi-layer graphene sheets.
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