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Tetrabromophenol blue and Bromoxylenol blue as the sensitizers of dye-sensitized solar cells (DSSCs) are measured in experiments. In order to better understand the photoelectrical properties of the two dyes, we obtain the UV-Vis spectra, fluorescence spectra, and current-voltage characteristics. The frontier molecular orbital, energy levels, the first hyperpolarizability, the first hyperpolarizability density, and molecular electrostatic potential are calculated with density functional theory (DFT) and time-dependent DFT (TDDFT). The critical factors including the light harvesting efficiency (LHE (Tetrabromophenol blue for 0.0284 and Bromoxylenol blue for 0.0290), the driving force of electron injection (ΔGinject), x-axis direction dipole moment (μnormal), the conduction band of edge of the semiconductor (ΔECB), and the excited-state lifetime (τ)) are computed, which have a close connection to the short-circuit current density (Jsc) and open-circuit voltage (Voc). The results show that the Jsc (0.09 mA/cm2) and Voc (0.39 V) of Tetrabromophenol blue have larger values, which can be explained by a larger absolute value of ΔGinject, absolute value of μnormal, τ, and ΔECB. Therefore, Tetrabromophenol blue displays well photoelectric conversion efficiency compared with Bromoxylenol blue.

Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells