A Theoretical Analysis of Aniline-Based Dyes Structure Modification to Improve the Efficiency of Dye-Sensitized Solar Cells (DSSCs)

Imelda Imelda (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, 25163|Universitas Andalas|Indonesia)
Hermansyah Aziz (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, 25163|Universitas Andalas|Indonesia)
Arxhel Septino Faril Nanda (Department of Informatics, Faculty of Information Technology, Universitas Andalas, Padang, 25163|Universitas Andalas|Indonesia)
Elvira Deswita (Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, 25163|Universitas Andalas|Indonesia)

JURNAL KIMIA SAINS DAN APLIKASI
Vol 28, No 9 (2025): Volume 28 Issue 9 Year 2025

This study employed aniline-based D-π-A organic dyes, consisting of four dyes differentiated by their π-conjugated moieties. Calculations were performed using DFT/TD-DFT with the B3LYP/6-31G basis set. The work examined structural modifications of aniline-based D-π-A dyes in the gas phase to identify π-conjugated variations with high sensitizing potential for DSSCs. Among the dyes evaluated, Dye 2 (8-(4-aminophenyl)-9H-purine-2-carboxylic acid) showed the most promising characteristics, with an absorption maximum (λmax) of 504.45 nm and a bandgap of 3.0618 eV. These findings indicate that converting aniline dyes into D-π-A systems can improve DSSC performance.