Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells.

In this joint experimental-theoretical work, we present the synthesis and optical and electrochemical characterization of five new bis-acetylide platinum complex dyes end capped with diphenylpyranylidene moieties, as well as their performances in dye-sensitized solar cells (DSCs). Theoretical calculations relying on Time-Dependent Density Functional Theory (TD-DFT) and a range-separated hybrid show a very good match with experimental data and allow us to quantify the charge-transfer character of each compound. The photoconversion efficiency obtained reaches 4.7% for 8e (see TOC Graphic) with the tri-thiophene segment, which is among the highest efficiencies reported for platinum complexes in DSCs.