Optical and electronic properties of the natural Alizarin dye: Theoretical and experimental investigations for DSSCs application

• Published in: Optical materials Vol. 127; p. 112113
• Main Authors: Anoua, Rania, Touhtouh, Samira, Rkhis, Mourad, El Jouad, Mohamed, Hajjaji, Abdelowahed, Belhora, Fouad, Bakasse, Mina, Sahraoui, Bouchta, Płóciennik, Przemysław, Zawadzka, Anna
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-05-2022
• Subjects: Alizarin; Density functional theory; Dye-sensitized solar cell; Natural sensitizer; Photoluminescence; Photovoltaic parameters; Dye-sensitized solar cell; Natural sensitizer; Density functional theory; Alizarin; Photovoltaic parameters; Photoluminescence
• ISSN: 0925-3467; 1873-1252
• DOI: 10.1016/j.optmat.2022.112113

Optical properties of Alizarin dye for dye-sensitized solar cells were performed experimentally using transmittance and photoluminescence spectroscopies and confirmed theoretically using the density functional theory. The solvent effect of photoluminescence measurement was observed, and the strongest luminescence was 1.4E7 CPS at 437 nm. A widely investigated transmittance, focusing our attention on its optical properties in the visible and near-infrared regions. Broad absorbance from 400 nm to 600 nm was shown with two maximum peaks. The electronic properties such as HOMO and LUMO levels were computed via Gaussian software, as well as the estimation of the key photovoltaic parameters such as ΔGinject, ΔGreg, |VRP |, LHE, τ and Voc equal to −1.96 eV, 1.64 eV, 1.22 eV, 0.21, 11.39 ns and 1.26 V, respectively. The theoretical absorbance calculations of Alizarin dye are in good agreement with the experimental measurement, with a shift of 9 nm for the first absorbance peak and 2 nm for the second peak. The experimental and computational results confirm that Alizarin dye can be applied as a potential sensitizer for dye-sensitized solar cells.
•Broad absorbance and strong photoluminescence of Alizarin dye.•Optimized geometry calculation and electronic properties by DFT and B3LYP/6-311G**.•Correlations between theoretical results and experimental data.•Theoretical and experimental justifications for the DSSC application of Alizarin.