Molecular dynamics of liquid organic solar cells


Demonstration of Förster hopping by comparison between experiment and simulation+model.

Perylene molecules are considered a prime candidate for use in organic solar cells due to their high light harvesting capability on the one hand and their efficient energy transport properties on the other.

In a triple collaboration with Chemistry (synthesis) and Experimental Physics (spectroscopy) we conduct Molecular Dynamics simulations in order to elucidate the geometrical arrangement, stacking dynamics, etc. of perylene molecules and to relate it to the experimentally observed light harvesting and energy transport properties. The example on the right shows the importance of Förster energy transfer in Di-(perylene bisimide acrylate) solutions which is demonstrated by the excellent agreement between experiments and simulations upon inclusion of Förster hopping into the simulation analysis.



Excited State Dynamics and Conformations of a Cu(II)-Phthalocyanine-Perylenebisimide Dyad
K. Wilma, T. Unger, S. Tuncel Kostakoglu, M. Hollfelder, C. Hunger, A. Lang, A. G. Gürek, M. Thelakkat, J. Köhler, A. Köhler, S. Gekle and R. Hildner
Phys. Chem. Chem. Phys. 19, 22169-22176 (2017) [DOI]

Using Molecular Dynamics to Model the Stacking Behaviour of Perylene Bisimide Derivatives in Aromatic Solvent
M. Hollfelder and S. Gekle
In: Proceedings of the NIC Symposium 2016 105 (2016) [Link]

Dynamic Stacking Pathway of Perylene Dimers in Aromatic and Nonaromatic Solvents
M. Hollfelder and S. Gekle
J. Phys. Chem. B 119, 10216 (2015) [DOI] [Info]

Unravelling the Conformations of di-(perylene bisimide acrylate) by combining Time-Resolved Fluorescence-Anisotropy experiments and Molecular Modelling
F. Spreitler, M. Sommer, M. Hollfelder, M. Thelakkat, S. Gekle, J. Köhler
Phys. Chem. Chem. Phys. 16, 25959-25968 (2014) [DOI]


Bachelor and Master Theses

Molecular Dynamics Simulations and Force field Creation of Poly(3-hexylthiophene) for Aggregation Investigations
M. Tritschel
MSc thesis (2016)

Molecular dynamics simulations and free energy calculations of perylene bisimide dimers
S. Müller
BSc thesis (2016)

Molekulardynamische Untersuchungen an einem Perylenbisimid-Trimer
C. Peiffer
BSc thesis (2015)

Molecular Dynamics of Perylene Bisimide Dimers
M. Hollfelder
BSc thesis (2014)

Molecular Dynamics Simulations Suitable for Light-Harvesting Processes
M. Hollfelder
MSc thesis

University of Bayreuth   -