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International Conference on Advanced Intelligent Systems for Sustainable Development

AI2SD 2019: Advanced Intelligent Systems for Sustainable Development (AI2SD’2019) pp 294–305Cite as

Theoretical Study of New Compounds (D1-BT-EDOT-BT-D2-A) Based on 3, 4-Ethylenedioxythiophene (EDOT) and Benzothiadiazole (BT) for Dye Sensitized Solar Cells

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Part of the book series: Lecture Notes in Electrical Engineering ((LNEE,volume 624))

Abstract

In this study, we investigate a series of novel metal-free organic dyes for DSSCs. These molecules carry as a central donor unit 3,4 ethylenedioxythiophene (EDOT), and as a π-acceptor the same benzothiadiazole (BT), and a different donor unit constituted of Phenylene, Thiophene, Fluorene, Carbazole and Anthracene, and they were designed with the structure (D1-BT-EDOT BT-D2-A). In addition, the Density Functional Theory DFT/B3LYP/6-31G (d, p) method and Time Dependant Density Functional Theory (TD/DFT) calculations have been used to study the optimized structures and optoelectronic properties of these dyes, of which they have coplanar structures, and their energy levels LUMO and HOMO can have a positive effect on the process of electron injection and dye regeneration. The HOMO-LUMO gap energy and the wavelength of absorption spectrum (λmax) were compared to the experimental data, while a low band gap appeared in the molecule containing Thiophene repeating units. Moreover, several quantum chemical properties such as ionization potential (IP), electron affinity (EA), hardness (η), electrophilicity index (ω) and chemical potential (μ) were also calculated and discussed extensively in the document. Our calculations results demonstrate that these compounds can be used as potential sensitizers for TiO2 nanocrystalline solar cells.

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Acknowledgments

This work has been supported by the project Volubilis AI n°: MA/11/248 and by CNRST/CNRS cooperation (Project chimie 1009). We are grateful to the “Association Marocaine des Chimistes Théoriciens” (AMCT) for its precious assistance with the programs.

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Authors and Affiliations

  1. High School of Technology (ESTM), Moulay Ismaïl University, MEM, B.P 3103 Toulal, 50040, Meknes, Morocco

    Zakaria El Malki & Anass El karkri

  2. Faculty of Sciences, Moulay Ismaïl University, FS, B.P. 11201, Zitoune Meknes, Morocco

    Mohamed Bouachrine

  3. Higher National School of Chemistry, Molecular and Macromolecular Heterochimy, UMR, CNRS 5076, Montpellier, France

    Françoise-Serein Spirau

Authors
  1. Zakaria El Malki
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  2. Anass El karkri
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  3. Mohamed Bouachrine
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  4. Françoise-Serein Spirau
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Corresponding author

Correspondence to Zakaria El Malki .

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Editors and Affiliations

  1. Faculty of Sciences and Techniques of Tangier, Abdelmalek Essaâdi University, Tangier, Morocco

    Mostafa Ezziyyani

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Malki, Z.E., karkri, A.E., Bouachrine, M., Spirau, FS. (2020). Theoretical Study of New Compounds (D1-BT-EDOT-BT-D2-A) Based on 3, 4-Ethylenedioxythiophene (EDOT) and Benzothiadiazole (BT) for Dye Sensitized Solar Cells. In: Ezziyyani, M. (eds) Advanced Intelligent Systems for Sustainable Development (AI2SD’2019). AI2SD 2019. Lecture Notes in Electrical Engineering, vol 624. Springer, Cham. https://doi.org/10.1007/978-3-030-36475-5_28

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