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Proceedings Paper • Open Access

Ultrafast excitonic and charge transfer dynamics in nanostructured organic polymer materials
Author(s): Matthias Polkehn; Pierre Eisenbrandt; Hiroyuki Tamura; Stefan Haacke; Stéphane Méry; Irene Burghardt

Paper Abstract

We present theoretical studies of elementary exciton and charge transfer processes in functional organic materials, in view of understanding the key microscopic factors that lead to efficient charge generation in photovoltaics applications. As highlighted by recent experiments, these processes can be guided by quantum coherence, despite the presence of static and dynamic disorder. Our approach combines first-principles parametrized Hamiltonians, based on Time-Dependent Density Functional Theory (TDDFT) and/or high-level electronic structure calculations, with accurate quantum dynamics simulations using the Multi-Configuration Time-Dependent Hartree (MCTDH) method. This contribution specifically addresses charge generation in a novel class of highly ordered oligothiophene-perylene diimide type co-oligomer assemblies, highlighting that chemical design of donor/acceptor combinations needs to be combined with a detailed understanding of the effects of molecular packing.

Paper Details

Date Published: 18 April 2016
PDF: 7 pages
Proc. SPIE 9884, Nanophotonics VI, 98840O (18 April 2016); doi: 10.1117/12.2230314
Show Author Affiliations
Matthias Polkehn, Goethe Univ. Frankfurt (Germany)
Pierre Eisenbrandt, Goethe Univ. Frankfurt (Germany)
Hiroyuki Tamura, Tohoku Univ. (Japan)
Stefan Haacke, Institut de Physique et Chimie des Materiaux de Strasbourg, Univ. de Strasbourg, CNRS (France)
Stéphane Méry, Institut de Physique et Chimie des Matériaux de Strasbourg, Univ. de Strasbourg, CNRS (France)
Irene Burghardt, Goethe Univ. Frankfurt (Germany)

Published in SPIE Proceedings Vol. 9884:
Nanophotonics VI
David L. Andrews; Jean-Michel Nunzi; Andreas Ostendorf, Editor(s)

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