Coupling of photoactive transition metal complexes to a functional polymer matrix

02 August 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Conductive polymers represent a promising alternative to semiconducting oxide electrodes typically used in dye-sensitized cathodes as they more easily allow a tuning of the physicochemical properties. This can then also be very beneficial for using them in light-driven catalysis. In this computational study, we address the coupling of Ru-based photosensitizers to a polymer matrix by combining two different first-principles electronic structure approaches. We use a periodic density functional theory code to properly account for the delocalized nature of the electronic states in the polymer. These ground state investigations are complemented by time-dependent density functional theory simulations to assess the Franck-Condon photophysics of the present photoactive hybrid material based on a molecular model system. Our results are consistent with recent experimental observations and allow to elucidate the light-driven redox chemical processes -- eventually leading to charge separation -- in the present functional hybrid systems with potential application as photocathode materials.


organic solar cells
photoactive complexes
polymer matrix
quantum chemistry


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