Mohankumar, V (2025) Computational Investigation on the Effect of Π Spacers in Pyrazole-Based Organic Dyes for Dye Sensitized Solar Cells (DSSCs. Computational Investigation on the Effect of Π-Spacers in Pyrazole-Based Organic Dyes for Dye-Sensitized Solar Cells (DSSCs), 3038. ISSN 1742-6596

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Abstract

The study explores six donor-π-acceptor organic dye sensitizers
(PYQ) derived from 1-hexyl-1H-pyrazole to improve dye-sensitized solar cell
(DSSC) performance. To analyse the molecular structures of the dyes theoretical
methods including Density Functional Theory (DFT) and Time-Dependent DFT
(TDDFT) were utilized. Structural and spectroscopic parameters were optimized
using the DFT/B3LYP approach with the 6-311++G(d,p) basis set. The
investigation focused on the influence of diverse π-spacers on the functional
characteristics of the dyes. Significant parameters including energy levels,
electrochemical characteristics, HOMO-LUMO orbitals, injection energy,
electronic absorption spectra, light-harvesting efficiency, charge transfer
properties, lifetime and dye regeneration energy were assessed. These six dyes
exhibit superior characteristics for DSSC applications than the quinoline based
parent dyes. PYQ-6 proved the most efficient, compared with other dyes. It
demonstrates promising properties such as a low bandgap (2.32 eV), strong
oscillator strength (2.516), broad absorption spectrum and high light-harvesting
efficiency (0.997).

Item Type: Article
Divisions: PSG College of Arts and Science > Department of Physics
Depositing User: Dr. B Sivakumar
Date Deposited: 05 Dec 2025 09:44
Last Modified: 05 Dec 2025 09:44
URI: https://ir.psgcas.ac.in/id/eprint/2561

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