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Electronic and transport properties of kinked graphene

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the adsorp...

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Autores principales: Rasmussen, Jesper Toft, Gunst, Tue, Bøggild, Peter, Jauho, Antti-Pekka, Brandbyge, Mads
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3596121/
https://www.ncbi.nlm.nih.gov/pubmed/23503656
http://dx.doi.org/10.3762/bjnano.4.12
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author Rasmussen, Jesper Toft
Gunst, Tue
Bøggild, Peter
Jauho, Antti-Pekka
Brandbyge, Mads
author_facet Rasmussen, Jesper Toft
Gunst, Tue
Bøggild, Peter
Jauho, Antti-Pekka
Brandbyge, Mads
author_sort Rasmussen, Jesper Toft
collection PubMed
description Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for electronic transport across the kink lines. We finally consider pseudo-ribbon-based heterostructures and propose that such structures present a novel approach for band gap engineering in nanostructured graphene.
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spelling pubmed-35961212013-03-15 Electronic and transport properties of kinked graphene Rasmussen, Jesper Toft Gunst, Tue Bøggild, Peter Jauho, Antti-Pekka Brandbyge, Mads Beilstein J Nanotechnol Full Research Paper Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for electronic transport across the kink lines. We finally consider pseudo-ribbon-based heterostructures and propose that such structures present a novel approach for band gap engineering in nanostructured graphene. Beilstein-Institut 2013-02-15 /pmc/articles/PMC3596121/ /pubmed/23503656 http://dx.doi.org/10.3762/bjnano.4.12 Text en Copyright © 2013, Rasmussen et al. https://creativecommons.org/licenses/by/2.0https://www.beilstein-journals.org/bjnano/termsThis is an Open Access article under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The license is subject to the Beilstein Journal of Nanotechnology terms and conditions: (https://www.beilstein-journals.org/bjnano/terms)
spellingShingle Full Research Paper
Rasmussen, Jesper Toft
Gunst, Tue
Bøggild, Peter
Jauho, Antti-Pekka
Brandbyge, Mads
Electronic and transport properties of kinked graphene
title Electronic and transport properties of kinked graphene
title_full Electronic and transport properties of kinked graphene
title_fullStr Electronic and transport properties of kinked graphene
title_full_unstemmed Electronic and transport properties of kinked graphene
title_short Electronic and transport properties of kinked graphene
title_sort electronic and transport properties of kinked graphene
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3596121/
https://www.ncbi.nlm.nih.gov/pubmed/23503656
http://dx.doi.org/10.3762/bjnano.4.12
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