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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology



Thursday, 31 January 2013
(at 13:00 in room 115, Hallwachsstr. 3)
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Molecular simulation insights into the morphology and charge transport characteristics of donor/acceptor systems

Guskova Olga


Leibniz Institute for Polymer Research Dresden
  Germany  






Combined structural-computational approach to study the organic photovoltaic materials, namely mixtures of polythiophenes (donor, D) and [6,6]phenyl-C61-butyric acid methyl ester (acceptor, A) was applied. The quantum mechanical computational level was used (1) to improve the force field for subsequent molecular dynamics (MD) modeling, (2) to calculate the ionization energies, electron affinities, HOMO/LUMO energies and charge transfer characteristics of D/A pair. We have performed a large-scale all-atomistic MD simulation to investigate both the geometry of D/A interface between two crystals and the D/A blend morphology in self-organized systems (the ordering and molecular orientation, the formation of polythiophene paracrystalls and PCBM-rich phases in amorphous regions of polythiophene).

Announcement (pdf)


Brief Bio:

Olga studied chemistry at the Tver State University (Russia), where she obtained her MSc degree. She received her PhD degree from the Nesmeyanov Institute of Organoelement compounds of RAS, Moscow (2007, Chemistry) and University of Ulm (2008, Physics) for the modeling of rigid-chain polyelectrolytes under supervision of Prof. Dr. Pavel Khalatur and Prof. Dr. Alexei Khokhlov. She continued her research in Ulm. The project was devoted to the organization and self-assembly of peptide-thiophene copolymers to provide enhanced optical, electrical and mechanical properties. In 2009 Olga started her Postdoctoral Fellow at Max Planck Institute of Colloids and Interfaces in Potsdam focusing on the assembly of nano-particles on diblock copolymer brushes (Dept. Theory & Bio-systems, in the group of Dr. Christian Seidel). After the first Postdoc period Olga joined the team of Prof. Dr. Jens-Uwe Sommer at Leibniz-Institute of Polymer Research e.V in Dresden where she is working on multi-scale simulations of organic semiconductors - blends, dyads and donor/acceptor block copolymers.



slides (pdf)

Invited by G. Cuniberti

Within the nanoSeminar

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