Power conversion efficiency (PCE) is one of the important factors in influencing the overall performance of dye-sensitized solar cells (DSSCs), and precise prediction of PCE is a feasible strategy for preparing highly efficient DSSCs devices. In this work, we designed a series of phenothiazine-based organic dyes by introducing different π-spacers including the 4-isopropyl-4H-dithieno­[3,2-b:2′,3′-d]­pyrrole (DTP) and 2,7-dihydronaphtho­[1,2-d:5,6-d′]­diimidazole (NDI) to tune their photovoltaic properties. The present studies reveal that the PCE value of the DTP-based dye is estimated to be 8.55%, in excellent agreement with the experimentally available value (8.19%) observed in the reported analogue. In comparison to DTP, the strong electron-deficiency NDI group induces a remarkable red-shifting of maximum absorption band, broadening the optical absorption into the near-infrared region. As a consequence, the NDI-based dye achieves an impressive PCE value of 15.51%, which is expected to be a potential organic dye applied in DSSCs.

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