Abstract
A series of donor-acceptor-π-bridge-acceptor (D-A-π-A) type hybrids were designed by introducing Lindqvist-type polyoxometalate (POM) into synthesized dyes aiming at revealing the impact of POMs on the performance of dye. The spectroscopic properties and charge transfer (CT) characters were studied using density functional theory (DFT) and time-dependent DFT methods. Compared with the synthesized dyes, designed dyes show larger responsive range of spectra. CT of the designed dyes are all from donor side to POM and COOH, suggesting strong electronic coupling with TiO2. Further analysis on CT parameters indicate that the introduction of POM results in stronger, longer, and tighter CT process. These designed dyes can be promising candidates for DSSCs.
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