ArticleChemistryOpen2025
Effect of Electron Donor Groups on Optoelectronic Properties of Betalain Dyes: A DFT Study.
Article in ChemistryOpen, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
A sensitizer is a vital component of dye-sensitized solar cells (DSSCs); it absorbs incident photons, excites electrons, and facilitates charge transfer to the semiconductor. In the present work, modification of betalain dyes through grafting of electron donor groups has been performed. The reported optoelectronic properties of the investigated dyes are determined using density functional theory (DFT) and time-dependent DFT methods. The investigated sensitizers exhibit maximum absorption between 400 and 442 nm with light-harvesting efficiencies exceeding 93%. Favorable interactions are observed between the dyes and the hydrogenated TiO
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