Computational Analysis of Triazolone-Based Dyes in DSSCs: Exploring Acceptor Terminal for Enhanced Photovoltaic Performance.

We designed and built several triazolone-based dyes (TPA1-TPA5 and PTZ1-PTZ5) by modifying the structure around At-D-π-A. We studied how different donating and accepting groups affect the shape, energy levels, absorption spectra and photovoltaic behavior of these sensitizers using DFT and TDDFT calculations. We used selected functional methods to optimize the ground state of these sensitizer molecules. Our quantum chemistry calculations revealed vital molecular properties such as absorption properties, HOMO-LUMO orbital configurations, energy differences, and chemical properties indicators. The light absorption patterns and quantum data show useful evidence for applying these sensitizers in photonic systems. The performance data obtained from LHE, $▵G_{\mathrm{inject}}$ , and ${\text{V}}_{\mathrm{OC}}$ metrics indicates these dyes are suitable for upcoming experimental tests which guide improvements to dye-sensitized solar cells. The study analyzes structural adjustments and electronic properties of these chromophores to show how they perform in photonic devices. These results help researchers plan new dye-sensitized solar cell experiments while supporting them in creating better solar energy devices.