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 a 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 a slight deviation in their structures, their properties are successfully differentiated by accurate quantitative calculations. Dimethoxybenzene-substituted indoline is more suitable as donor than methoxy-substituted triphenylamine and methyl-substituted indoline when it combines with 8H-thieno [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 the donor are not only related to the core group but are also determined by the substituted group. A less than 10% deviation between theoretical and experimental results is an assurance to perform a reasonable prediction for photocurrent–photovoltage.