The Influence of Out-of-Plane Deformation on the Band Gap of Graphene Nanoribbons

We performed ab initio calculations to study the effect of out-of-plane deformation on the electronic structures of graphene nanoribbons. We find that the band gap of severely curved GNR is significantly modified and a semiconductor−metal transition can be observed under the radial deformation. The...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2010-07, Vol.114 (29), p.12749-12753
Main Authors: Zhang, Jia, Ong, Khuong P, Wu, Ping
Format: Article
Language:English
Subjects:
C: Electron Transport, Optical and Electronic Devices, Hard Matter
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Summary:We performed ab initio calculations to study the effect of out-of-plane deformation on the electronic structures of graphene nanoribbons. We find that the band gap of severely curved GNR is significantly modified and a semiconductor−metal transition can be observed under the radial deformation. The band gap changes mainly arise from the hybridization of σ and π orbitals and the modification of orbital interactions. It is possible that good geometry control can result in semiconductor−metal transition in deformed graphene nanoribbons.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp103195u