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17.07.2018 - Irene Burghardt - Ultrafast Vibronic Dynamics of Functional Organic Polymer Materials: Coherence, Confinement, and Disorder

Institute of Physical and Theoretical Chemistry, Goethe University Frankfurt
When Jul 17, 2018
from 01:00 PM to 02:00 PM
Where HS II, Physik Hochhaus, Hermann-Herder-Str. 3
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This talk addresses quantum dynamical studies of ultrafast photo-induced energy and charge trans-fer in functional organic materials, complementing time-resolved spectroscopic observations [1] which underscore that the elementary transfer events in these molecular aggregate systems can be guided by quantum coherence, despite the presence of static and dynamic disorder. The intricate in-terplay of electronic delocalization, coherent vibronic dynamics, and trapping phenomena requires a quantum dynamical treatment that goes beyond conventional mixed quantum-classical simulations. Our approach combines first-principles parametrized Hamiltonians, based on TDDFT and/or high-level electronic structure calculations, with accurate quantum dynamics simulations using the Multi-Configuration Time-Dependent Hartree (MCTDH) method [2] and its multi-layer (ML-MCTDH) variant [3]. The talk will specifically focus on (i) exciton dissociation and free carrier generation in regioregular donor-acceptor assemblies [4-5], and (ii) the elementary mechanism of exciton migra-tion and creation of charge-transfer excitons in polythiophene and poly-(p-phenylene vinylene) type materials [5-7]. Special emphasis is placed on the influence of structural (dis)order and molecular packing, which can act as a determining factor in transfer efficiencies. Against this background, we will comment on the role of temporal and spatial coherence along with a consistent description of the transition to a classical-statistical regime.

[1] A. De Sio and C. Lienau, Phys. Chem. Chem. Phys. 19, 18813 (2017).
[2] G. A. Worth, H.-D. Meyer, H. K¨oppel, L. S. Cederbaum, and I. Burghardt, Int. Rev. Phys. Chem. 27, 569 (2008).
[3] H. Wang, J. Phys. Chem. A 119, 7951 (2015).
[4] M. Polkehn, P. Eisenbrandt, H. Tamura, and I. Burghardt, Int. J. Quantum Chem. 118:e25502.(2018).
[5] M. Polkehn, H. Tamura, and I. Burghardt, J. Phys. B: At. Mol. Opt. Phys. 51, 014003 (2018).
[6] R. Binder, M. Polkehn, T. Ma, and I. Burghardt, Chem. Phys. 482, 16 (2017).
[7] R. Binder, D. Lauvergnat, and I. Burghardt, Phys. Rev. Lett., 120, 227401 (2018).


See poster.