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Optical absorption in donor-acceptor polymers : alternating vs. random

DOI zum Zitieren der Version auf EPub Bayreuth: https://doi.org/10.15495/EPub_UBT_00004774
URN to cite this document: urn:nbn:de:bvb:703-epub-4774-9

Title data

Karolewski, Andreas ; Neubig, Anne ; Thelakkat, Mukundan ; Kümmel, Stephan:
Optical absorption in donor-acceptor polymers : alternating vs. random.
In: Physical Chemistry Chemical Physics. Vol. 15 (2013) Issue 46 . - pp. 20016-20025.
ISSN 1463-9076
DOI der Verlagsversion: https://doi.org/10.1039/c3cp52739e

Format:	PDF
Name:	c3cp52739e.pdf
Version:	Published Version
Available under License	German copyright law. This contribution is freely accessible with the consent of the copyright holder on the basis of an (DFG-funded) alliance or national license. The document may be used free of charge for personal use. In addition, the reproduction, editing, distribution and any kind of exploitation require the written consent of the respective rights holder.

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Project information

Project title:	Project's official title Project's id Fotophysik synthetischer und biologischer multichromophorer Systeme GRK 1640
Project financing:	Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst Deutsche Forschungsgemeinschaft

Abstract

We investigate in a combined theoretical and experimental study the influence that the specific arrangement, e.g., alternating or random, of donor and acceptor units has on the optical absorption of extended molecules. Because of its important role in low gap polymers we discuss in particular the energetic position of the first electronic transition. We theoretically determine the excitations in extended oligomers with thiophene as the donor and 2,1,3-benzothiadiazole as the acceptor component by using time-dependent density functional theory based on non-empirically tuned range separated hybrid functionals. Corresponding systems are synthesized and theoretical and experimental data are critically compared to each other. We conclude that the influence of the specific arrangement of donor and acceptor monomers on the optical gap is limited and that effects beyond the single molecule level effectively limit the size of the experimentally observed optical gap.

Further data

Item Type:	Article in a journal
Additional notes (visible to public):	ISI:000326747200009
DDC Subjects:	500 Science > 540 Chemistry
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV > Chair Theoretical Physics IV - Univ.-Prof. Dr. Stephan Kümmel Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professor Applied Functional Polymers Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professor Applied Functional Polymers > Professor Applied Functional Polymers - Univ.-Prof. Dr. Mukundan Thelakkat Graduate Schools > Graduiertenkollegs der Deutschen Forschungsgemeinschaft (DFG) Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics IV Faculties > Faculty of Biology, Chemistry and Earth Sciences Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry Graduate Schools
Language:	English
Originates at UBT:	Yes
URN:	urn:nbn:de:bvb:703-epub-4774-9
Date Deposited:	02 Sep 2020 08:52
Last Modified:	02 Sep 2020 08:53
URI:	https://epub.uni-bayreuth.de/id/eprint/4774

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