A Combined Experimental and Computational Study of Chrysanthemin as a Pigment for Dye-Sensitized Solar Cells

Abstract

The theoretical study of chrysanthemin (cyanidin 3-glucoside) as a pigment for TiO2-based dye-sensitized solar cells (DSSCs) was performed with the GAUSSSIAN 09 simulation. The electronic spectra of neutral and anionic chrysanthemin molecules were calculated by density functional theory with B3LYP functional and DGDZVP basis set. A better energy level alignment was found for partially deprotonated molecules of chrysanthemin, with the excited photoelectron having enough energy in order to be transferred to the conduction band of TiO2 semiconductor in DSSCs. In addition, we used the raw aqueous extracts of roselle (Hibiscus sabdariffa) calyces as the source of chrysanthemin and the extracts with various pH values were tested in DSSCs. The extracts and photosensitized semiconductor layers were characterized by UV-Vis spectroscopy, and DSSCs based on raw extracts were characterized by current density-voltage measurements.

Advanced selection materials in solar cell efficiency and their properties - A comprehensive review

“…However, the use of these cells must also consider the climate because cadmium is a toxic component (accumulates in humans, organisms, and plants), and so their removal during assembly and after use is a big problem. Consequently, proper cadmium control and the natural hazards were associated with it limit the use of this innovation [30].…”

Recent Progress, Advancements, and Efficiency Improvement Techniques of Natural Plant Pigment‐Based Photosensitizers for Dye‐Sensitized Solar Cells

“…The optimization effects of flavone and isoflavone on TPA-based dyes were successfully studied using B3LYP and CAM-B3LYP density functionals combined with 6-311G (d, p) basis set in their computational study. Ndiaye et al [122] studied the experimental and computational behavior of chrysanthemin (cyanidin 3-glucoside) pigment in DSSCs. Its theoretical study of chrysanthemin was performed with the GAUSSSIAN 09 simulation.…”

“…Experimentally, an aqueous extract of Roselle (Hibiscus sabdariffa) calyces was considered as the source of chrysanthemin, and the extracts having various pH values were tested in DSSCs. The detailed analysis of HOMO and LUMO of the cyaniding 3-glucoside molecule deprotonated in positions 1, 2, 3, bound to the TiO 2 surface shows a large electron density on the deprotonated anchor groups, which favors the electron transfer from the excited molecule to the semiconductor as shown in Figure 17 [122].…”

“…Based on this fact and for simplicity, Mohankumar et al[119] explained that twelve novel dye molecules developed from D-π-Abased triphenylamine (TPA) were studied to evaluate their suitability for applications in DSSCs by using DFT and TD-DFT. The optimization effects of flavone and isoflavone on TPA-based dyes were successfully studied using B3LYP and CAM-B3LYP density functionals combined with 6-311G (d, p) basis set in their computational study.Ndiaye et al[122] studied the experimental and computational behavior of chrysanthemin (cyanidin 3-glucoside) pigment in DSSCs. Its theoretical study of chrysanthemin was performed with the GAUSSSIAN 09 simulation.…”

Recent advances in dye-sensitized solar cells

“…Combining experimental and computational studies, Youm et al [11] were able to establish some structure-property correlations and to give a microscopic explanation of the experimental behavior observed in devices that use chrysanthemin as a photosensitizer.…”