ArticleJournal of molecular modeling2026
(TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes.
Article in Journal of molecular modeling, 2026. 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 design of efficient metal-free organic dyes is crucial for improving the performance of dye-sensitized solar cells (DSSCs). In this work, we investigated the influence of different donor groups on the electronic, photophysical, and photovoltaic properties of two D-π-A-π-A quinoxaline-based dyes, QX-DMA and QX-TPA. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations with solvation in tetrahydrofuran (THF) were employed to examine structure-property relationships. The optimized geometries exhibit high planarity along the conjugated backbone, favoring π-conjugation and intramolecular charge transfer. The results indicate that QX-TPA exhibits superior photovoltaic parameters, including a higher electron injection efficiency, greater regeneration driving force, and lower charge recombination, which are attributed to the extended electronic delocalization promoted by the triphenylamine (TPA) group. Electronic analysis shows that the lowest singlet excited state (
methodsThe geometrical and electronic properties of all systems were investigated using density functional theory with the B3LYP exchange-correlation functional combined with the 6-311G(d,p) basis set. The functionals B3LYP-D3(BJ), CAM-B3LYP, ωB97X, and M06-2X were also tested. Time-dependent DFT calculations were performed at the same level of theory to describe the first ten singlet excited states (
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