D−π–A−π–D Structured Diketopyrrolopyrrole-Based Electron Donors for Solution-Processed Organic Solar Cells

[Image: see text] Solution-processable D−π–A−π–D structured two organic small molecules bearing thienyl diketopyrrolopyrrole (TDPP) and furanyl diketopyrrolopyrrole (FDPP) as central acceptor units and cyano on the π-bridge and phenothiazine as the terminal donor units, coded as TDPP-PTCN and FDPP-PTCN, are designed and synthesized. The C–H arylation and Suzuki coupling protocols have been adopted for synthesizing the molecules. Solution-processed organic solar cells (OSCs) were constructed with these molecules as the donors and phenyl-C(71)-butyric acid methyl ester as the acceptor yielding power conversion efficiencies (PCE) of 4.0% for FDPP-PTCN and 5.2% for TDPP-PTCN, which is the highest PCE reported so far from the small molecular DPP–phenothiazine-based architecture for solution-based OSCs. The effect of heteroatom substitution on thermal stability and optoelectronic and photovoltaic performances is also systematically investigated herein. This work demonstrates that replacement of oxygen with sulfur in these kinds of small molecules remarkably improves the photovoltaic performance of OSCs.