Regensburg 2013 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 10: Poster: Charge transfer effects in molecular materials (related to symposium SYCT)

CPP 10.4: Poster

Montag, 11. März 2013, 17:30–19:30, Poster C

Microscopic simulations of charge and energy transfer in crystalline PCPDTBT and PSBTBT — •Anton Melnyk, Björn Baumeier, and Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Charge and exciton transfer processes in two semi-crystalline polymers, PCPDTBT and PSBTBT, are compared using a combination of classical molecular dynamics to simulate semi-crystalline morphologies, quantum chemistry to evaluate the electronic structure of conjugated segments, and charge/energy transfer theories to study charge and energy transfer/transport. By linking local molecular arrangements of two polymers to the changes in distributions of site energies and electronic coupling elements we rationalize the improved charge mobility, reduced bimolecular recombination, and formation of charge transfer states in PSBTBT.