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. 2021 Jan 4;26(1):225.
doi: 10.3390/molecules26010225.

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

Atoumane Ndiaye  1   2 , Alle Dioum  1 , Corneliu I Oprea  2 , Anca Dumbrava  3 , Jeanina Lungu  2 , Adrian Georgescu  2 , Florin Moscalu  2 , Mihai A Gîrţu  2 , Aboubaker Chedikh Beye  1 , Issakha Youm  1
Affiliations

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

Atoumane Ndiaye et al. Molecules. .

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.

Keywords: Hibiscus sabdariffa L.; cyanidin 3-glucoside; density functional theory; dye-sensitized solar cells.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Cyanidin 3-glucoside structure (a) and labeling of the deprotonation sites (b).
Figure 1
Figure 1
Cyanidin 3-glucoside structure (a) and labeling of the deprotonation sites (b).
Figure 2
Figure 2
The calculated UV-Vis spectra of neutral and deprotonated species of cyanidin 3-glucoside.
Figure 3
Figure 3
Adsorption modes of cyanidin 3-glucoside onto the titanium dioxide model cluster Ti34O70H4.
Figure 4
Figure 4
Diagram of energy level alignment of TiO2, various deprotonated species of cyanidin 3-glucoside, and the redox level of the electrolyte. Energy is relative to vacuum state.
Figure 5
Figure 5
Molecular orbitals of cyanidin 3-glucoside deprotonated in sites 1, 2, and 3.
Figure 6
Figure 6
Molecular orbitals of deprotonated cyanidin 3-glucoside molecule adsorbed on Ti34O70H4 cluster.
Figure 7
Figure 7
Projected density of states of cyanidin 3-glucoside molecule adsorbed on Ti34O70H4 cluster, together with key electronic states. The scale of the cyanidin contribution is double of the scale shown to the left. Energy levels were convoluted with Gaussian distributions of 0.1 eV full width at half maximum.
Figure 8
Figure 8
Scheme of the thermodynamic cycle.
Figure 9
Figure 9
Experimental UV-Vis spectra of roselle calyces extracts at different pH values.
Figure 10
Figure 10
The UV-Vis spectra of the pigments adsorbed onto sensitized TiO2 layers.
Figure 11
Figure 11
Tauc plots for TiO2 layers.
Figure 12
Figure 12
I-V curves of DSSCs prepared with the roselle calyx extracts with different pH values, in comparison with a reference DSSC.
See this image and copyright information in PMC

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