ArticleJournal of molecular modeling2025
Tuning the photophysical properties of triphenylamine pyrazine-based dyes: role of π-spacers in DSSCs with iodine and copper-based redox shuttle.
Article in Journal of molecular modeling, 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
contextA series of donor-π-acceptor dyes were designed based on the structure of the experimentally reported TPP dye, which incorporates Triphenylamine (TPA) as the donor, Pyrazine as the π-bridge, and a carboxylic acid group as the acceptor. To enhance the photovoltaic performance of dye-sensitized solar cells, five new dyes (TPP1-TPP5) were modelled by introducing different alterations to the π-conjugated bridge. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were carried out to examine how the alteration in the π-spacer influences the optical, electronic, and photovoltaic performance. All dyes displayed negative Gibbs free energy values for electron injection into TiO
methodsOptimization of all species by using Gaussian16 with functional B3LYP and basis set 6-311G (d,p). NBO analysis was performed to explore the interactions between the filled orbitals of one part and the vacant orbitals of another part. TDDFT studies were performed using ORCA4.2 with Zeroth-Order Regular Approximation for accounting relativistic effects to calculate excitation energies.
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