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

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 University

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