“A Theoretical Chemist’s View on Materials for Organic Electronics”
Prof. Dr. Ulrike Salzner
Department of Chemistry
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Abstract:
Theoretical research in the field of organic electronics is supporting experimentalists in their effort to optimize performance of devices such as organic solar cells, organic field effect transistors, and light emitting diodes. Apart from this applied aspect, there are basic research questions related to charge transport mechanism and method development. In the last two decades density functional theory (DFT) has replaced practically all other methods because it is the most accurate theoretical approach for large systems. Nonetheless, all theoretical methods available for calculating systems with more than one electron are approximations and the performance of DFT depends on the density functional. Important results regarding the nature of charge carriers in organic materials, the amount of charge transfer during electronic excitation, charge carrier mobility and so forth depend on the method and can therefore be ambiguous. In my talk I will discuss theoretical issues, give examples for their relevance, and summarize the results of my previous and current research on topics like polaron size, presence or absence of bipolarons, vestigial neutral bands, nature of excited states and singlet fission.
Date: March 14 (Tuesday)
Time: 12:40
Place: Faculty of Science Building, B Block, Seminar Room Z-14