ArticleMaterials (Basel, Switzerland)2022
Experimental and Computational Studies on Bio-Inspired Flavylium Salts as Sensitizers for Dye-Sensitized Solar Cells.
Article in Materials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed, 8 citations in OpenAlex.
- (TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes.Journal of molecular modeling · 2026Article
- Effect of Electron Donor Groups on Optoelectronic Properties of Betalain Dyes: A DFT Study.ChemistryOpen · 2025Article
- Natural and Synthetic Flavylium Derivatives: Isolation/Synthesis, Characterization and Application.Molecules (Basel, Switzerland) · 2024Review
- Intelligent Biopolymer-Based Films: Promising New Solutions for Food Packaging Applications.Polymers · 2024Article
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Authors and funding
13 authors at 4 institutions in 1 country.
Funding
Abstract
Six new bio-inspired flavylium salts were synthesized and investigated by a combined computational and experimental study for dye-sensitized solar cell applications. The compounds were characterized by FT-IR, UV-Vis, NMR spectroscopy, and LC-MS spectrometry techniques. The pH-dependent photochromic properties of the flavylium dyes were investigated through a UV-Vis spectroscopy study and revealed that they follow the same network of chemical reactions as anthocyanins upon pH changes. The structural and electronic properties of the dyes were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Geometry optimization calculation revealed that all dyes, regardless of the specie, flavylium cations or quinoidal bases, present a planar geometry. The photovoltaic performances of the dyes, in both flavylium and quinoidal base forms, were evaluated by the HOMO and LUMO energies and by calculating the light-harvesting efficiencies, the free energy change of electron injection, and the free energy change regeneration. The MO analysis showed that all dyes can inject electrons into the conduction band of the TiO
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Registered trials
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