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arXiv · 2512.19529

Computational Design of Metal-Free Porphyrin Dyes for Sustainable Dye-Sensitized Solar Cells Informing Energy Informatics and Decision Support

Md Mahmudul Hasan·Chiara Bordin·Fairuz Islam·Tamanna Tasnim·Md. Athar Ishtiyaq·Md. Tasin Nur Rahim·Dhrubo Roy
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Abstract

This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three acceptor/anchoring groups and five donating groups were introduced to strategic positions of the base porphyrin structure, resulting in a total of fifteen dyes. The singlet ground state geometries of the dyes were optimized utilizing density functional theory (DFT) with B3LYP and the excited state optical properties were explored through time-dependent DFT (TD-DFT) using the PCM model with tetrahydrofuran (THF) as solvent. Both DFT and TD-DFT calculations were carried out using the 6-311G(d,p) basis set. The HOMO energy levels of almost all the modified dyes are lower than the redox potential of I$^-$/I$3^-$ and LUMO energy levels are higher than the conduction band of TiO$2$. The absorption maxima values ranged from 690.64 to 975.55 nm. The dye N1 using triphenylamine group as donor and p-ethynylbenzoic acid group as acceptor, showed optimum optoelectronic properties ($\Delta G{reg}=-9.73$ eV, $\Delta G{inj}=7.18$ eV, $V_{OC}=1.47$ V and $J_{SC}=15.03$ mA/cm$^2$) with highest PCE 14.37%, making it the best studied dye. This newly modified organic dye with enhanced PCE is remarkably effective for the dye-sensitized solar cells (DSSC) industry. Beyond materials discovery, this study highlights the role of high-performance computing in enabling predictive screening of dye candidates and generating performance indicators (HOMO-LUMO gaps, absorption spectra, charge transfer free energies, photovoltaic metrics). These outputs can serve as key parameters for energy informatics and system modelling.

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Md Mahmudul Hasan, Chiara Bordin, Fairuz Islam, Tamanna Tasnim, Md. Athar Ishtiyaq, Md. Tasin Nur Rahim, Dhrubo Roy. 2025-12-22. Computational Design of Metal-Free Porphyrin Dyes for Sustainable Dye-Sensitized Solar Cells Informing Energy Informatics and Decision Support. https://arxiv.org/abs/2512.19529

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