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Charge-Transfer Interactions in Organic Functional Materials

Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited for the understanding and design of organic photod...

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Autores principales: Lin, Hsin-Chieh, Jin, Bih-Yaw
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445831/
https://www.ncbi.nlm.nih.gov/pubmed/28883326
http://dx.doi.org/10.3390/ma3084214
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author Lin, Hsin-Chieh
Jin, Bih-Yaw
author_facet Lin, Hsin-Chieh
Jin, Bih-Yaw
author_sort Lin, Hsin-Chieh
collection PubMed
description Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited for the understanding and design of organic photodiodes and solar cells at the molecular level. We stress that the Composite-Molecule (CM) model is useful for evaluating the electronic excited states and excitonic couplings of the organic molecules in the solid state. We start from a simple polyene dimer as an example to illustrate how interchain separation and chain size affect the intercahin interaction and the role of the charge transfer interaction in the excited state of the polyene dimers. With the basic knowledge from analysis of the polyene system, we then study more practical organic materials such as oligophenylenevinylenes (OPV(n)), oligothiophenes (OT(n)), and oligophenylenes (OP(n)). Finally, we apply this method to address the delocalization pathway (through-bond and/or through-space) in the lowest excited state for cyclophanes by combining the charge-transfer contributions calculated on the cyclophanes and the corresponding hypothetical molecules with tethers removed. This review represents a step forward in the understanding of the nature of the charge-transfer interactions in the excited state of organic functional materials.
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spelling pubmed-54458312017-07-28 Charge-Transfer Interactions in Organic Functional Materials Lin, Hsin-Chieh Jin, Bih-Yaw Materials (Basel) Review Our goal in this review is three-fold. First, we provide an overview of a number of quantum-chemical methods that can abstract charge-transfer (CT) information on the excited-state species of organic conjugated materials, which can then be exploited for the understanding and design of organic photodiodes and solar cells at the molecular level. We stress that the Composite-Molecule (CM) model is useful for evaluating the electronic excited states and excitonic couplings of the organic molecules in the solid state. We start from a simple polyene dimer as an example to illustrate how interchain separation and chain size affect the intercahin interaction and the role of the charge transfer interaction in the excited state of the polyene dimers. With the basic knowledge from analysis of the polyene system, we then study more practical organic materials such as oligophenylenevinylenes (OPV(n)), oligothiophenes (OT(n)), and oligophenylenes (OP(n)). Finally, we apply this method to address the delocalization pathway (through-bond and/or through-space) in the lowest excited state for cyclophanes by combining the charge-transfer contributions calculated on the cyclophanes and the corresponding hypothetical molecules with tethers removed. This review represents a step forward in the understanding of the nature of the charge-transfer interactions in the excited state of organic functional materials. MDPI 2010-08-05 /pmc/articles/PMC5445831/ /pubmed/28883326 http://dx.doi.org/10.3390/ma3084214 Text en © 2010 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Review
Lin, Hsin-Chieh
Jin, Bih-Yaw
Charge-Transfer Interactions in Organic Functional Materials
title Charge-Transfer Interactions in Organic Functional Materials
title_full Charge-Transfer Interactions in Organic Functional Materials
title_fullStr Charge-Transfer Interactions in Organic Functional Materials
title_full_unstemmed Charge-Transfer Interactions in Organic Functional Materials
title_short Charge-Transfer Interactions in Organic Functional Materials
title_sort charge-transfer interactions in organic functional materials
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5445831/
https://www.ncbi.nlm.nih.gov/pubmed/28883326
http://dx.doi.org/10.3390/ma3084214
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