ArticleJournal of molecular modeling2025
Rational design of triphenylamine-based sensitizers for DSSCs: a DFT comparison of pyridine and amine donor substituents.
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
contextThe rational design of metal-free organic sensitizers is critical for developing cost-effective, high-efficiency dye-sensitized solar cells (DSSCs). This study uses density functional theory (DFT) to explore how modifying the triphenylamine (TPA) donor with pyridine rings or amino groups at ortho-, meta-, and para-positions affects the optoelectronic properties of D-π-A sensitizers. Our calculations show that para-position amino substitution (dye N3) yields the most red-shifted absorption (
methodsGround-state geometries, vibrational frequencies, and frontier molecular orbitals were calculated using the M06 functional with the 6-31G(d) basis set, chosen for its accuracy in organic systems. UV-Vis absorption and excited-state properties were predicted via time-dependent DFT (TD-DFT) with the M06-2X functional, optimized for excited-state accuracy, and the 6-31G(d) basis set. Solvation effects in acetonitrile were modeled using the IEF-PCM polarizable continuum model. Calculations were performed with Gaussian 16.
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