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Bridge effect on the charge transfer and optoelectronic properties of triphenylamine-based organic dye sensitized solar cells: theoretical approach

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Abstract

In this work, a series of six organic dyes-sensitized solar cells (DSSCs) combining various π-bridges with a fixed donor (triphenylamine) and a fixed electron acceptor (cyanoacrylic acid), namely D1-6, were studied. The geometrical structure, electronic and optical properties of these dyes have been investigated with the density functional theory and TD-BHandHLYP hybrid functional (time-dependent Becke-Half-and-Half-Lee–Yang–Parr’s) methods. The effects of π-bridging of the dyes have shown that the rings with a sulfur atom reduce the energy gaps and provide a redshift of the absorption spectra. Similarly, we focus on the description of the ground and excited state properties. On the other hand, the pyrrole group improves the open-circuit voltage (VOC) and the light-harvesting efficiency parameters leading to greater power conversion efficiency. Furthermore, the results revealed lowest total reorganization energy λ (λ+ and λ−) for the dye D3 with pyrrole linkage, which reflects its most favorable charge-transport properties, implying a lower charge recombination rate, faster charge injection and dye regeneration processes. Therefore, this study would provide a new path to design novel conjugated organic molecules as dyes for high-performance DSSCs.

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Acknowledgements

This work was realized with the support of the National Center for Scientific and Technical Research (CNRST—Morocco) as part of the Research Excellence Awards Program (No. 28USMBA2017).

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Authors and Affiliations

  1. Laboratory of Natural Substances, Pharmacology, Environment, Modeling, Health and Quality of Life (SNAMOPEQ), Polydisciplinary Faculty of Taza, Sidi Mohamed Ben Abdellah University, B.P. 1223, Taza Gare, Taza, Morocco

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

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

    Si Mohamed Bouzzine

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  1. Malak Lazrak
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  2. Hamid Toufik
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  3. Si Mohamed Bouzzine
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  4. Fatima Lamchouri
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Correspondence to Hamid Toufik.

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Lazrak, M., Toufik, H., Bouzzine, S.M. et al. Bridge effect on the charge transfer and optoelectronic properties of triphenylamine-based organic dye sensitized solar cells: theoretical approach. Res Chem Intermed 46, 3961–3978 (2020). https://doi.org/10.1007/s11164-020-04184-x

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