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

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 1463-9084
DOI: https://doi.org/10.1039/C3CP52739E

Project information

Project title:
Project's official titleProject's id
solar technologies go hybridNo information

Project financing: Deutsche Forschungsgemeinschaft
Bayerisches Staatsministerium für Wissenschaft, Forschung und Kunst

Abstract in another language

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
Refereed: Yes
Institutions of the University: Faculties
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
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Macromolecular Chemistry I
Profile Fields
Profile Fields > Advanced Fields
Profile Fields > Advanced Fields > Polymer and Colloid Science
Profile Fields > Emerging Fields
Profile Fields > Emerging Fields > Energy Research and Energy Technology
Graduate Schools
Graduate Schools > Bayreuth Graduate School of Mathematical and Natural Sciences (BayNAT)
Graduate Schools > Bayreuth Graduate School of Mathematical and Natural Sciences (BayNAT) > Photophysics of Synthetic and Biological Multichromophoric Systems
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 > Department of Chemistry > Professorship Applied Functional Polymers > Professorship Applied Functional Polymers - Univ.-Prof. Dr. Mukundan Thelakkat
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Professorship Applied Functional Polymers
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 12 Apr 2016 08:14
Last Modified: 21 Jul 2016 07:12
URI: https://eref.uni-bayreuth.de/id/eprint/1157