Coupling of photoactive transition metal complexes to a functional polymer matrix*.

ABSTRACT: 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 m

SUBMITTER: Putra MH 

PROVIDER: S-EPMC9299502 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature