Ultrafast excitonic and charge transfer dynamics in nanostructured organic polymer materials

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

    研究成果: Conference contribution

    抄録

    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.

    本文言語English
    ホスト出版物のタイトルNanophotonics VI
    編集者Jean-Michel Nunzi, David L. Andrews, Andreas Ostendorf
    出版社SPIE
    ISBN(電子版)9781510601291
    DOI
    出版ステータスPublished - 2016
    イベントNanophotonics VI - Brussels, Belgium
    継続期間: 2016 4月 32016 4月 7

    出版物シリーズ

    名前Proceedings of SPIE - The International Society for Optical Engineering
    9884
    ISSN(印刷版)0277-786X
    ISSN(電子版)1996-756X

    Other

    OtherNanophotonics VI
    国/地域Belgium
    CityBrussels
    Period16/4/316/4/7

    ASJC Scopus subject areas

    • 電子材料、光学材料、および磁性材料
    • 凝縮系物理学
    • コンピュータ サイエンスの応用
    • 応用数学
    • 電子工学および電気工学

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