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 10.8: Poster
Montag, 11. März 2013, 17:30–19:30, Poster C
Microscopic simulations of electronic excitations at donor-acceptor interfaces — •Björn Baumeier, Carl Poelking, and Denis Andrienko — Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
Fundamental processes involving electronic excitations govern the functionality of molecular materials, in which the motion of excitons and charges is determined by an interplay of molecular electronic structure and morphological order. To understand, e.g., charge separation and recombination at donor-acceptor heterojunctions in organic solar cells, knowledge about the microscopic details influencing these dynamics in the bulk and across the interface is required.
Using a combination of molecular dynamics and quantum-chemistry (DFT/GW-BSE), we first obtain atomistically resolved morphologies of prototypical planar heterojunctions of dicyanovinyl-substituted quaterthiophene (donor) and C60 (acceptor) and then analyze the charged and neutral electronic excitations therein. We pay special attention the spatially-resolved electron/hole transport levels (band bending and offsets), as well as the relative energies of Frenkel and charge-transfer excitations at the interface. Finally, we link our results to the molecular architecture of the donor material and its orientation on the fullerene substrate.