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Theoretical investigation for dye-sensitized solar cells: effect of donor variation on the optoelectronic properties and charge transfer parameters

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Abstract

In this study, we are interested to the effect of the variation in donor groups (D) mainly carbazole, triphenylamine, diethylaniline and phenothiazine, on a series of organic compounds, using Density-Functional Theory (DFT) and Time-Dependent Becke–Half and Half–Lee–Yang–Parr's (TD-BHandHLYP). The aim is to elucidate the different geometrical and optoelectronic properties, as well as the charge transfer parameters (Ionization potential (IP), Electron affinity (EA), Reorganization energy (λ), Light harvesting efficiency (LHE), Open circuit voltage (Voc), Injection energy (ΔGinject) and Regeneration energy (ΔGreg)), chemical reactivity parameters (Electronegativity (χ), Chemical potential (μ), and Electrophilicity index (ω)) of the studied dyes and intermolecular interactions dyes/semiconductor. Using triphenylamine and diethylaniline as donors (D), we have been able to get the lowest Egap energies, with respective values roughly equivalent to 1.77 and 1.78 eV and high maximum absorption wavelengths (607.84 and 609.70 nm) when compared to the other donor groups. Likewise, the introduction of these units increased the photon-current conversion capacity, characterized by better LHE values (0.980 and 0.975 eV, respectively) and higher Voc (0.91 and 0.95 eV, respectively), which would improve the charge transfer performance and chemical reactivity indices.

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Data availability

All data are available and mainly the Cartesian Coordinates of all the studied dyes.

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  1. Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health & Quality of Life (SNAMOPEQ), Polydisciplinary Faculty of Taza, Sidi Mohamed Ben Abdellah University, Fez, Morocco

    Sliman Ennehary, Hamid Toufik, Si Mohamed Bouzzine, Malak Lazrak & Fatima Lamchouri

  2. Regional Center of Training and Professional Education, BP 8, Errachidia, Morocco

    Si Mohamed Bouzzine

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  1. Sliman Ennehary
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SE did most of the practical work as part of a PhD thesis supervised by HT and prepared the manuscript. HT designed and coordinated the study, participated in article preparation, corrected the manuscript and edited the final version and submitted it for publication. SiMB participated in study designed, helped to improve the manuscript and critically revised the manuscript. ML contributed to data analysis. FL participated in study designed, helped to improve the manuscript and critically revised the manuscript. All authors read and approved the final manuscript.

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Ennehary, S., Toufik, H., Bouzzine, S.M. et al. Theoretical investigation for dye-sensitized solar cells: effect of donor variation on the optoelectronic properties and charge transfer parameters. Res Chem Intermed 49, 1731–1754 (2023). https://doi.org/10.1007/s11164-023-04971-2

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