ArticleScientific reports2025
A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Nitric Oxide Conjugation Transforms NIR-II AIEgens Into Potent Hypoxia-Tolerant Type I Photosensitizers.Advanced materials (Deerfield Beach, Fla.) · 2026Article
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Abstract
This study introduces a new series of organic compounds (PPH1-PPH8) derived from a pyridine dipyrrolide (PDP) core, aimed at enhancing the efficacy of organic solar cells. Their light absorption and charge transport capabilities were improved by altering the terminal groups of a reference molecule (PPHR) with strong electron-withdrawing units. The density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were employed at the M06/6-311G(d, p) level to examine the electronic and photovoltaic features of the designed chromophores. The findings indicated a notable redshift in the absorption spectra, broadening the absorption range from 562.874 to 617.913 nm accompanied by a substantial decrease in the energy gap from 2.677 to 2.468 eV in PPH1-PPH8. These results indicated enhanced solar light absorption due to end-capped modification. Moreover, these compounds demonstrated lower exciton binding energies (0.460-0.509 eV), signifying effective charge separation and improved exciton dissociation. Calculations of open-circuit voltage (V
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