Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations
Date of this Version
5-2012Citation
15th International Workshop on Computational Electronics (IWCE) May 222-25, 2012
Abstract
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 bi-layer graphene sheets.
Discipline(s)
Nanoscience and Nanotechnology
Comments
2012 15th International Workshop on Computational Electronics (IWCE)
May 222-25, 2012