Issue 10, 2010

Graphenenanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment

Abstract

An edge-modified tight-binding (TB) approximation has been developed, enabling us to clarify the energetic origin of the width-dependent band gap (EG) expansion of the armchaired and the reconstructed zigzag-edged graphene nanoribbons with and without hydrogen termination. Consistency between the TB and the density-function theory calculations affirmed that: (i) the EG expansion originates from the Hamiltonian perturbation due to the shorter and stronger bonds between undercoordinated atoms, (ii) the combination of the edge-to-width ratio with a local bond strain up to 30% and the associated 152% potential well depression determines the width dependent EG change; and, (iii) hydrogen termination affects insignificantly the band gap width as the H-passivation minimizes the midgap impurity states.

Graphical abstract: Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment

Article information

Article type
Paper
Submitted
23 Apr 2010
Accepted
21 May 2010
First published
09 Aug 2010

Nanoscale, 2010,2, 2160-2163

Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment

X. Zhang, J. Kuo, M. Gu, P. Bai and C. Q. Sun, Nanoscale, 2010, 2, 2160 DOI: 10.1039/C0NR00273A

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