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Royal Society of Chemistry, Nanoscale, 10(2), p. 2160, 2010

DOI: 10.1039/c0nr00273a

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

Journal article published in 2010 by Xi Zhang, Jer-Lai Kuo, Mingxia Gu, Ping Bai, Chang Q. Sun ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

An edge-modified tight-binding (TB) approximation has been developed, enabling us to clarify the energetic origin of the width-dependent band gap (E(G)) 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 E(G) 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 E(G) change; and, (iii) hydrogen termination affects insignificantly the band gap width as the H-passivation minimizes the midgap impurity states.