Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 65: Organic Photovoltaics and Electronics
O 65.1: Invited Talk
Wednesday, March 9, 2016, 14:45–15:15, H2
Ultrafast excitonic and charge transfer dynamics in nanostructured organic polymer materials — •Irene Burghardt1, Robert Binder1, Matthias Polkehn1, and Hiroyuki Tamura2 — 1Institute for Physical and Theoretical Chemistry, Goethe University Frankfurt, Germany — 2WPI-Advanced Institute for Material Research, Tohoku University, Japan
We present first-principles quantum dynamical studies of ultrafast photoinduced exciton migration and dissociation in functional organic materials, in view of understanding the key microscopic factors that lead to efficient charge generation in photovoltaics applications. The talk will specifically address (i) exciton dissociation and free-carrier generation in donor-acceptor materials, including models for P3HT-PCBM heterojunctions [1] as well as highly ordered thiophene-perylene diimide assemblies [2], (ii) exciton migration [3] and formation of charge-transfer excitons in oligothiophene H-aggregates, and (iii) exciton multiplication by singlet fission in acene materials [4]. Special emphasis is placed on the critical role of exciton and charge delocalization which are a sensitive function of molecular packing.
[1] H. Tamura, I. Burghardt, J. Am. Chem. Soc. 135, 16364 (2013), M. Huix-Rotllant, H. Tamura, I. Burghardt, J. Phys. Chem. Lett. 6, 1702 (2015). [2] T. Roland et al., Phys. Chem. Chem. Phys. 14, 273 (2012), J. Wenzel, A. Dreuw, I. Burghardt, Phys. Chem. Chem. Phys. 15, 11704 (2013). [3] J. Wahl, R. Binder, I. Burghardt, Comput. Theor. Chem. 1040, 167 (2014). [4] H. Tamura et al., Phys. Rev. Lett. 115, 107401 (2015).