Phloxine B and bromophenol blue as the sensitizers of dye-sensitized solar cells were investigated via UV-Vis spectra, FT-IR spectra, fluorescence spectra, and current-voltage characteristics. The frontier molecular orbital, vibration analysis, and the first hyperpolarizability were calculated with DFT/6-31G(d). The dipole moment, light harvesting efficiency (LHE), and larger absolute value of driving force of electron injection (ΔGinject) were also discussed. The calculated results were

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... d with the experimental results of phloxine B and bromophenol blue. It was found that, compared with bromophenol blue, bigger dipole moment of phloxine B results in larger open circuit voltage (Voc) according to the correlation between dipole moment andVoc. At the same time, for configuration of phloxine B, it has higher LHE andΔGinject, which are helpful to enhance the abilities of absorbing sunlight and electron injection. Therefore, higher LHE andΔGinjectfor phloxine B produced a larger value ofJsc.