Regensburg 2019 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
CPP: Fachverband Chemische Physik und Polymerphysik
CPP 37: Poster Session III
CPP 37.4: Poster
Mittwoch, 3. April 2019, 11:00–13:00, Poster B1
Investigating the Role of Planarity and Torsional Freedom for Aggregation in Organic Semiconductor Materials with the Help of MD and DFT Simulations — Stefan Wedler1, •Axel Bourdick2, Stephan Gekle2, Fabian Panzer1, and Anna Köhler1 — 1Experimental Physics II, University of Bayreuth — 2heoretical Physics VI , Biofluid Simulation and Modeling, University of Bayreuth
Organic photovoltaics has become a rapidly developing field, in which a lot of interesting systems are investigated for potential industrial applications. An ongoing challenge hereby is to relate the aggregation to the macroscopic properties of the solar cells. Planarity and rotational freedom play an important role during the aggregation process but the details of the mechanism is poorly understood. We use MD and DFT simulations to gain insights at molecular length scales which is difficult to access by experiments alone. We investigate two small conjugated molecules with a tandem like design structure, which differ in the planarity of the central donor units. The aggregation properties are investigated by optical experiments (presented on the accompanying poster by S. Wedler et al [1]), which we support with simulations. Free energy calculations and an investigation of the properties of the aggregates lead to a better understanding of the importance of planarity and rotational freedom.
[1]: Poster, What is the role of planarity and torsional freedom for aggregation in organic semiconductor materials?, S. Wedler et. al.