Berlin 2015 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 30: P2: Organic Electronics and Photovoltaics

CPP 30.7: Poster

Dienstag, 17. März 2015, 14:00–16:00, Poster B

Calculation of excited states in donor-acceptor heterojunctions via GW-BSE/MM — •Jens Wehner, Denis Andrienko, and Björn Baumeier — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

Modelling charge separation in organic solar cells must take into account the quantum nature of the photo-induced excitations and the influence of large-scale morphological order to fully understand and predict the properties of the dominant processes. This requires multiscale methods to capture the quantum mechanics of the problem while keeping the computational cost tractable.

Here, we use a QM/MM approach based on GW-BSE and polarizable force-fields to study the conversion of Frenkel excitons into charge transfer states at prototypical small-molecule C60 donor-acceptor interface. The iterative self-consistent solution of the coupled GW-BSE/MM problem allows us to analyze the influence of the molecular alignment and the long-range order at the interface on the driving force behind the charge separation process.