Cargando…
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...
Autores principales: | , , , , |
---|---|
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 |
_version_ | 1782262467484712960 |
---|---|
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. |
format | Online Article Text |
id | pubmed-3596121 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2013 |
publisher | Beilstein-Institut |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT rasmussenjespertoft electronicandtransportpropertiesofkinkedgraphene AT gunsttue electronicandtransportpropertiesofkinkedgraphene AT bøggildpeter electronicandtransportpropertiesofkinkedgraphene AT jauhoanttipekka electronicandtransportpropertiesofkinkedgraphene AT brandbygemads electronicandtransportpropertiesofkinkedgraphene |