PeopleOlga Guskova , Andreas John , Peter Friedel , Varanasi Srinivasa Rao |  | |||||||||||||||||||||||
IntroductionThe research is focused on organic semiconductors which are used in the future technology of organic electronics. We apply a multi-level approach including micro- (ab initio, DFT, CPMD) and mesoscale simulation (full-atomistic MD) to investigate the nanoscale morphologies of bulk heterojunction blend films comprising poly(3-hexylthiophene) and the methanofullerene derivative phenyl-C61-butyric acid methyl ester. DFT provides the information about local system morphology and the electronic properties that are important for device performance. Full-atomistic MD simulations expand the accessible length and time scale to ranges of heterojunction regions (10-1000 nm, ns). Combination of these methods provides a deeper insight into the relations between structural and electronic properties of polymer-based donor/acceptor materials. | ||||||||||||||||||||||||
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