Rational design of organic charge transfer compounds based on polyaromatic hydrocarbons and FnTCNQ

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Organic charge transfer compounds offer a large variety of physical phenomena and potential applications. One obstacle to establish new materials is the limited prediction ability of current calculations. Unsystematic errors resulting from the self-interaction problem in the theoretical description of charge transfer complexes are one of the major deficiencies of current Density Functional Theory approaches. The aim of this joint project is to develop predictive first principle calculations and to synthesize and thoroughly characterize selected novel charge transfer compounds. Based on the recently proposed Fermi-orbital method for the correction of the self-interaction error we will further develop this approach and apply it to selected organic charge transfer materials. The direct link between theoretical results and measurable quantities is a main concern of this project.Experimentally we will prepare thin films and interfaces of these charge transfer materials and investigate them with IR spectroscopy, photoemission spectroscopy and electron energy-loss spectroscopy. In addition, single crystals will be grown of the charge transfer couples with largest charge transfer and / or highest electronic coupling. Our investigations will provide a detailed knowledge of the electronic structure of the new materials and deliver reliable theoretical tools for further exploration of charge transfer complexes.