Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Poster: Organic Electronics and Photovoltaics
CPP 30.3: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Influence of conformations in DPP-TH based molecular system on electronic structure and charge transport properties — Maria V. Makarova1, Sergey G. Semenov2, and •Olga Guskova1,3 — 1IPF Dresden, Dresden, Germany — 2Petersburg Nuclear Physics Institute, National Research Centre "Kurchatov Institute", Gatchina, Russia — 3Dresden Center for Computational Materials Science (DCMS), TU Dresden, Dresden, Germany
Such phenomenon as stereoisomerism can strongly influence on physical and chemical processes in molecular systems. In the present work, the role of conformational changes on charge transport process in diketopyrrolopyrrole-thiophene (DPP-TH) molecular system was theoretically investigated. Quantum chemical calculations of relative and reorganization energies, ionization potentials, electron affinities and intermolecular couplings were performed for two TH2-DPP-TH2 conformers. Calculations were carried out by M06-2X/cc-pVDZ method using GAUSSIAN09. Crystal structure predictions (Monte Carlo method) were performed using BIOVIA Materials Studio 8.0.