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All Journal JURNAL KIMIA SAINS DAN APLIKASI
Elvira Deswita
Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, 25163|Universitas Andalas|Indonesia
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

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A Theoretical Analysis of Aniline-Based Dyes Structure Modification to Improve the Efficiency of Dye-Sensitized Solar Cells (DSSCs) Imelda Imelda; Hermansyah Aziz; Arxhel Septino Faril Nanda; Elvira Deswita
Jurnal Kimia Sains dan Aplikasi Vol 28, No 9 (2025): Volume 28 Issue 9 Year 2025
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.28.9.481-487

Abstract

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.
Co-Authors Arxhel Septino Faril Nanda Hermansyah Aziz Imelda Imelda