Molecular design of donor–acceptor-type cruciform dyes for efficient dyes-sensitized solar cells

Abstract Novel donor–acceptor (D–A) type cruciform dyes were synthesized for use in a dye-sensitized solar cell. The geometries and electronic structures of the dyes were designed by the results of density functional theory (DFT) calculations. Two phenothiazine units in these dyes act as electron donors, while two cyanoacrylic acid groups act as electron acceptors. The solubility of these compounds is increased because of the presence of the hexyl groups in the phenothiazine rings. The photovoltaic properties of 14D-25A and 12A-45D were measured to identify the effects of the dye having two electron donors and two electron acceptors on the DSSC performance. The 12A-45D dye showed a power conversion efficiency of 4.5% under AM 1.5 illumination (100 mW cm −2 ) in an photoactive area of 0.42 cm 2 , short circuit current density of 10.8 mA cm −2 , open circuit photovoltage of 0.65 V and a fill factor of 64%.