Rational design of π bridge to forecast photoelectric performance of dye

Abstract

Abstract The conjugate bridge plays an important role in the D–π–A sensitizers, which affects the optical properties, energy levels and electron transfer from donor to acceptor unit. The transfer and securing abilities of conjugate bridge is a necessary conditions to raise the red-shift absorption band, light harvesting ability. In this paper, the effect of conjugate bridge in the D–π–A sensitizers, such as benzene, thiophene, bithiophene, 4-(thiophen-2-yl)benzo[c] [1,2,5]thiadiazole, 4-(thiophen-2-yl)benzo[c] [1,2,5]thiadiazole, terthiophene and so on, which were studied to predict the photoelectric properties of molecules. The ground-state structure and excited-state properties of the dyes and dyes/TiO2 were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The short circuit density (J sc), open-circuit voltage (V oc), fill factor (FF), and photo-to-electric conversion efficiency (η) are critical factors for dye-sensitized solar cells (DSSCs). Then, this method not only considered the relationship between macroscopic phenomena and macroscopic properties but also reasonably selected the dye molecules suitable for dye batteries.