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The Equilibrium Geometries and Optical Properties of Cyanidin, Peonidin, and their Monoglycoside Including the Solvent Effect for Dye-Sensitized Solar Cell

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

Computational studies of cyanidin and peonidin, and related anthocyanin: cyanidin-3-O glucoside (cya-3-O-glu) and peonidin-3-O glucoside (peo-3-O-glu) were performed to identify the dye potential in order to use in dye-sensitized solar cells (DSSCs). B3LYP/6-31+G(d, p) level of theory was used for ground state optimization and chemical properties estimation of the dyes. The absorption spectra, excited states, and optical parameters were obtained using TDDFT with the same functional and basis set. The dyes properties in water and ethanol as solvent were evaluated at the same level of theory for ground and excited states. The results have shown that the studied dyes, under the effects of solvents, can be used in DSCCs but not in the gas phase. Water and ethanol have the same effect on the chemical properties and absorption spectrum of the dyes. The hardness and ionization potential of peonidin have the lowest value. Also, light harvesting efficiency of it has the highest value. Electron injection from photoexcited dye to the conduction band of the semiconductor was done spontaneously with a negative value of ΔGinject as free energy change of electron inject process in order peo-3-O-glu < peo < cya-3-O-glu < cya. Therefore, all the studied dyes are suitable for application in DSSC technology, but peonidin and its glycoside form have higher efficiency.

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ACHNOWLEDGMENTS

The authors would like to thank the University of Zanjan for its financial support.

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  1. Department of Chemistry, University of Zanjan, 38791-45371, Zanjan, Iran

    M. Tozihi & S. S. Zarringari

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Tozihi, M., Zarringari, S.S. The Equilibrium Geometries and Optical Properties of Cyanidin, Peonidin, and their Monoglycoside Including the Solvent Effect for Dye-Sensitized Solar Cell. Russ. J. Phys. Chem. B 17, 1034–1048 (2023). https://doi.org/10.1134/S1990793123050123

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