A Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance

Numerous organic dyes have been developed for dye-sensitized solar cells (DSSCs). However, theoretical screening has not played the due role in designing new dyes. It is mainly attributed that there is rarely quantitative calculation and the inaccurate estimated values for short-circuit current density (JSC) and open-circuit photovoltage (VOC), especially for VOC. In this work, VOC is theoretically predicted by two different models for three D-π-A organic dyes (1, 2, and 3) with the same π bridge and acceptor as well as different donors. Although there is slight deviation for their structures, their properties are successfully differentiated by accurate quantitative calculations. Dimethoxybenzene substituted indoline is more suitable to be donor than methoxy substituted triphenylamine and methyl substituted indoline when it combines with 8Hthieno [2′,3′:4,5]thieno[3,2-b]thieno[2,3-d]pyrrole (TTP) as π bridge and cyanoacrylic acid as acceptor. The properties of donor not only are related with the core grou...