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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications

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Abstract

Context

Heavy metals are highly noxious, and their presence can cause diverse effects on living organisms and the environment. Crown ether porphyrins and phthalocyanines are known to effectively extract these pollutants and are also used in photovoltaic devices. This study aims to evaluate various factors that govern intramolecular charge transfer (ICT) and photo-injection processes, including maximum absorption wavelength (λmax), density of states (DOS), charge transfer dipole (μCT), light harvesting efficiency (LHE), open-circuit voltage (Voc), and free energy change of electron injection (ΔGinj) in order to investigate the performance of different compounds designed from metalloporphyrins for bulk-heterojunction organic solar cell (BHJ-OSC) applications. The porphyrin complex showed the best optoelectronic properties, with remarkable LHE values and CT amounts compared to phthalocyanine derivatives. The central metal played a significant role in optimizing the optical properties of the materials for use in solar cells. HgPr4O and CdPr4O were found to have optimal Voc values, resulting in effective injection, high electron, and hole mobilities, making them ideal materials for highly efficient BHJ-OSC devices.

Methods

Density functional theory (DFT) approach was employed with the B3LYP functional and the def2TZVP basis set as implemented in the Gaussian 16 revision C.01 program to investigate the designed complexes and to compute geometrical parameters, frontier molecular orbitals (FMOs), and natural bond orbital (NBO). Furthermore, the time-dependent density functional theory (TD-DFT) method was used to analyze the optical properties and photovoltaic characteristics of selected metalloporphyrins by examining the UV-Vis spectra. In summary, the study presents a thorough description of the structural and electronic properties of the investigated complexes and provides insights into their potential use in photovoltaic applications.

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Acknowledgements

The calculations were performed on the computers of the Consortium des “Equipements de Calcul Intensif” and particularly those of the High-Performance Computing Platform, which are supported by the FNRS-FRFC, the Walloon Region, and the University of Namur (Conventions No. GEQ U.G006.15, U.G018.19, 1610468, and RW/GEQ2016).

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  1. Laboratory of Characterizations, Applications & Modeling of Materials (LR18ES08), Department of Chemistry, Faculty of Sciences of Tunis, University of Tunis El Manar, 2092, Tunis, Tunisia

    Rayene Gara, Mohamed Oussama Zouaghi & Youssef Arfaoui

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  1. Rayene Gara
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  3. Youssef Arfaoui
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Rayene Gara: calculations, writing, and data analysis. Mohamed Oussama Zouaghi: calculations, result analysis, and manuscript first draft. Youssef Arfaoui: conceiving problem, result analysis, manuscript editing, and supervision.

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Correspondence to Youssef Arfaoui.

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Gara, R., Zouaghi, M.O. & Arfaoui, Y. Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications. J Mol Model 29, 259 (2023). https://doi.org/10.1007/s00894-023-05659-5

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