Elucidating the structure-property relationships of donor-π-acceptor dyes for dye-sensitized solar cells (DSSCs) through rapid library synthesis by a one-pot procedure.

The creation of organic dyes with excellent high power conversion efficiency (PCE) is important for the further improvement of dye-sensitized solar cells. We wish to describe the rapid synthesis of a 112-membered donor-pi-acceptor dye library by a one-pot procedure, evaluation of PCEs, and elucidation of structure-property relationships. No obvious correlations between epsilon, and the eta were observed, whereas the HOMO and LUMO levels of the dyes were critical for eta. The dyes with a more positive E-HOMO, and with an E-LUMO < -0.80 V, exerted higher PCEs. The proper driving forces were crucial for a high J(sc), and it was the most important parameter for a high eta. The above criteria of E-HOMO and E-LUMO should be useful for creating high PCE dyes; nevertheless, that was not sufficient for identifying the best combination of donor, pi, and acceptor blocks. Combinatorial synthesis and evaluation was important for identifying the best dye.