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Multiband tight-binding model for strained and bilayer graphene from DFT calculations

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7 Author(s)
Boykin, T.B. ; ECE Dept., Univ. of Alabama in Huntsville, Huntsville, AL, USA ; Luisier, M. ; Kharche, N. ; Jaing, X.
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The single π-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 bilayer graphene sheets.

Published in:

Computational Electronics (IWCE), 2012 15th International Workshop on

Date of Conference:

22-25 May 2012