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Structural and electronic properties of oligo- and polythiophenes modified by substituents

The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structu...

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Detalles Bibliográficos
Autores principales: Rittmeyer, Simon P, Groß, Axel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Beilstein-Institut 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3555564/
https://www.ncbi.nlm.nih.gov/pubmed/23365804
http://dx.doi.org/10.3762/bjnano.3.101
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author Rittmeyer, Simon P
Groß, Axel
author_facet Rittmeyer, Simon P
Groß, Axel
author_sort Rittmeyer, Simon P
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description The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structure of thiophenes. Whereas singly bonded substituents, such as methyl, amino or nitro groups, change the electronic properties of thiophene monomers and dimers, they hardly influence the band gap of polythiophene. In contrast, phenyl-substituted polythiophenes as well as vinyl-bridged polythiophene derivatives exhibit drastically modified band gaps. These effects cannot be explained by simple electron removal or addition, as calculations for charged polythiophenes demonstrate.
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spelling pubmed-35555642013-01-30 Structural and electronic properties of oligo- and polythiophenes modified by substituents Rittmeyer, Simon P Groß, Axel Beilstein J Nanotechnol Full Research Paper The electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structure of thiophenes. Whereas singly bonded substituents, such as methyl, amino or nitro groups, change the electronic properties of thiophene monomers and dimers, they hardly influence the band gap of polythiophene. In contrast, phenyl-substituted polythiophenes as well as vinyl-bridged polythiophene derivatives exhibit drastically modified band gaps. These effects cannot be explained by simple electron removal or addition, as calculations for charged polythiophenes demonstrate. Beilstein-Institut 2012-12-27 /pmc/articles/PMC3555564/ /pubmed/23365804 http://dx.doi.org/10.3762/bjnano.3.101 Text en Copyright © 2012, Rittmeyer and Groß 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
Rittmeyer, Simon P
Groß, Axel
Structural and electronic properties of oligo- and polythiophenes modified by substituents
title Structural and electronic properties of oligo- and polythiophenes modified by substituents
title_full Structural and electronic properties of oligo- and polythiophenes modified by substituents
title_fullStr Structural and electronic properties of oligo- and polythiophenes modified by substituents
title_full_unstemmed Structural and electronic properties of oligo- and polythiophenes modified by substituents
title_short Structural and electronic properties of oligo- and polythiophenes modified by substituents
title_sort structural and electronic properties of oligo- and polythiophenes modified by substituents
topic Full Research Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3555564/
https://www.ncbi.nlm.nih.gov/pubmed/23365804
http://dx.doi.org/10.3762/bjnano.3.101
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