Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations

Author

• T. B. Boykin, The University of Alabama in Huntsville
• M. Luisier, Integrated Systems Laboratory, Zurich, Switzerland
• N. Kharche, Rensselaer Polytechnic Institute
• X. Jaing, Rensselaer Polytechnic Institute
• S. K. Nayak, Rensselaer Polytechnic Institute
• A. Martini, University of California-Merced
• G. Klimeck, Network for Computational Nanotechnology, Purdue UniversityFollow

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.

Comments

2012 15th International Workshop on Computational Electronics (IWCE)

May 222-25, 2012

Keywords

graphene, density-functional theory, tight-binding

DOI

10.1109/IWCE.2012.6242826

Citation

15th International Workshop on Computational Electronics (IWCE) May 222-25, 2012

Date of this Version

5-2012

Recommended Citation

Boykin, T. B.; Luisier, M.; Kharche, N.; Jaing, X.; Nayak, S. K.; Martini, A.; and Klimeck, G., "Multiband Tight-Binding Model for Strained and Bilayer Graphene from DFT Calculations" (2012). Birck and NCN Publications. Paper 894.
http://dx.doi.org/10.1109/IWCE.2012.6242826