An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application

The photoelectrical properties of two dyes-ethyl red and carminic acid-as sensitizers of dye-sensitized solar cells were investigated in experiments herein described. In order to reveal the reason for the difference between the photoelectrical properties of the two dyes, the ground state and excited state properties of the dyes before and after adsorbed on TiO₂ were calculated via density functional theory (DFT) and time-dependent DFT (TDDFT). The key parameters including the light harvesting efficiency (LHE), the driving force of electron injection ( Δ G inject ) and dye regeneration ( Δ G regen ), the total dipole moment ( μ normal ), the conduction band of edge of the semiconductor ( Δ E CB ), and the excited state lifetime (τ) were investigated, which are closely related to the short-circuit current density ( J sc ) and open circuit voltage ( V oc ). It was found that the experimental carminic acid has a larger J sc and V oc , which are interpreted by a larger amount of dye adsorbed on a TiO₂ photoanode and a larger Δ G regen , excited state lifetime (τ), μ normal , and Δ E CB . At the same time, chemical reactivity parameters illustrate that the lower chemical hardness (h) and higher electron accepting power (ω⁺) of carminic acid have an influence on the short-circuit current density. Therefore, carminic acid shows excellent photoelectric conversion efficiency in comparison with ethyl red.