Ultrafast excitonic and charge transfer dynamics in nanostructured organic polymer materials

Matthias Polkehn, Pierre Eisenbrandt, Hiroyuki Tamura, Stefan Haacke, Stéphane Méry, Irene Burghardt

    Research output: Chapter in Book/Report/Conference proceedingConference contribution


    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.

    Original languageEnglish
    Title of host publicationNanophotonics VI
    EditorsJean-Michel Nunzi, David L. Andrews, Andreas Ostendorf
    ISBN (Electronic)9781510601291
    Publication statusPublished - 2016
    EventNanophotonics VI - Brussels, Belgium
    Duration: 2016 Apr 32016 Apr 7

    Publication series

    NameProceedings of SPIE - The International Society for Optical Engineering
    ISSN (Print)0277-786X
    ISSN (Electronic)1996-756X


    OtherNanophotonics VI

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics
    • Computer Science Applications
    • Applied Mathematics
    • Electrical and Electronic Engineering


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