DOI: https://doi.org/10.14710/jksa.28.9.481-487

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

1Department of Chemistry, Faculty of Mathematics and Natural Science, Universitas Andalas, Padang, 25163, Indonesia

2Department of Informatics, Faculty of Information Technology, Universitas Andalas, Padang, 25163, Indonesia

Received: 8 Jun 2025; Revised: 1 Nov 2025; Accepted: 5 Nov 2025; Published: 8 Dec 2025.
Open Access Copyright 2025 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

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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.

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Keywords: Aniline; D-π-A; DFT; DSSCs

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Section: Research Articles
Language : EN
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