Here, photovoltaic characteristics of the natural flavonoid-sensitized solar cells were investigated through quantum chemistry principles. Based on different analyses, an increase in the short circuit current density and a decrease in the characteristic resistance enhances the solar cell efficiency. The photosensitizers containing a larger band gap represent greater resistance in the solar cell. Also, an decrease in the electrophilicity of the dyes enhances the open-circuit voltage (VOC), the absorbed photon flux, and accelerates the exciton dissociation. The efficiency fluctuates by the change in the photon flux, which is originated from the effects of the energy barrier of the charge transfer toward the TiO2 and the current density. According to the theoretically predicted voltagecurrent plot, the highest values of short-circuit current density and VOC belong to scutellarein and homoeriodictyol, respectively. Finally, the scutellarein-based solar cell that exhibits a maximum useable work of 914.7 and minimum emitted heat flux of 85.6 is proposed as the best candidate to be used in photovoltaic devices.

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