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Multiscale Modeling of Materials for Organic Electronics

We are using a combination of methods to predict 3D structure of the active layers for opto-electronic devices. Knowledge of thin film morphology and conformational dynamics is crucial to understanding its function and mechanisms of charge generation/recombination and charge transport in organic media. Tasks: (I) Photo-induced charge transfer within a donor/acceptor pair at the interface in bulk-heterojunctions (density functional theory and Car-Parrinello molecular dynamics); (II), (III) polymorph packing prediction (molecular mechanics) for organic semiconductors, e.g. poly(3-hexyl thiophene) and fullerenes; (IV) spherical and cylindrical micelles of amphiphilic/charged fullerene dyads in aqueous solution (force-field based full-atomistic molecular dynamics). The latter case is essential for preparing smart nanostructured materials for the technological applications, because the localization of molecular components (donor and acceptor) having similar polarity in water offers a powerful, nondirectional driving force for the self-assembly and folding of amphiphilic systems.