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

Author

Boykin, T.B. ; Luisier, M. ; Kharche, N. ; Jaing, X. ; Nayak, S.K. ; Martini, A. ; Klimeck, G.

Author_Institution

ECE Dept., Univ. of Alabama in Huntsville, Huntsville, AL, USA

fYear

2012

fDate

22-25 May 2012

Firstpage

1

Lastpage

4

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 bilayer graphene sheets.

Keywords

density functional theory; graphene; multilayers; nanoribbons; sheet materials; tight-binding calculations; C; DFT calculations; bilayer graphene sheets; d-orbitals; flat sheets; long-range scaling modulation function; multiband tight-binding model; multilayer structures; rippled graphene nanoribbons; single π-orbital model; strain behavior; strained graphene; Computational modeling; Discrete Fourier transforms; Educational institutions; Semiconductor device modeling; Strain; USA Councils; density-functional theory; graphene; tight-binding;

fLanguage

English

Publisher

ieee

Conference_Titel

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

Conference_Location

Madison, WI

Print_ISBN

978-1-4673-0705-5

Type

conf

DOI

10.1109/IWCE.2012.6242826

Filename

6242826