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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation
CPP 22.24: Poster
Mittwoch, 24. März 2021, 16:30–18:30, CPPp
Periodic Boundary Calculations of photosensitive Ru(bpy)3 complexes attached to polymer chains — •Miftahussurur Hamidi Putra and Axel Groß — Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany
Polymers are considered as potential candidate materials for the photocathodes of p-type dye sensitized solar cells (p-DSSCs), as they can be easily synthesized and are robust under operation conditions [1]. To optimize the performance of such solar cells, a better understanding of the structural and electronic coupling between the dyes and the polymer matrix is necessary which can be obtained through first-principles total energy calculations. However, dyes attached to polymer chains represent a challenge for quantum chemistry calculations because of their large system size. Here we present a first-principles computational study based on density functional theory of a Ru(bpy)3 dye, one of the common dyes in p-DSSCs, attached to a polymer chain using a periodic boundary approach [2].
We will particularly address the geometrical and electronic coupling between the dye and the polymer chain and elucidate the changes in the optical properties of the dye upon the attachment to the polymer chain.
[1] Y. Pellegrin, L. Le Pleux, E. Blart, A. Renaud, B. Chavillon, N. Szuwarski, M. Boujtita, L. Cario, S. Jobic, D. Jacquemin, and F. Odobel, J. Photochem. PhotobiolA: Chem. 219, 235 (2011).
[2] A. Sen and A. Groß, Int J Quantum Chem. 119, e25963 (2019).