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The bridged effect on the geometric, optoelectronic and charge transfer properties of the triphenylamine–bithiophene-based dyes: a DFT study

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Abstract

The dye-sensitized solar cells containing a triphenylamine unit as the electron donor connected with a terminal cyanoacrylic acid electron acceptor by 2,2′-bithiophene as π-bridged (D-π-A) has been investigated by density functional theory (DFT) at the B3LYP/6-31G(d) level to shed light on the bridged effect on geometric and electronic properties of the designed dyes. Also, time-dependent DFT (TD-DFT) at a TD-BH and H/6-31+G(d)//BH and H/6-31G(d) level of theory was selected to modulate the electronic absorption spectra and charge-transfer properties of studied dyes. The calculated results show that the strong electron-withdrawing groups bridged the 2,2′-bithiophene efficiently, reduce the energy gaps and provide a red shift of the absorption spectra. The calculated absorption spectra in tetrahydrofuran (THF) are in good agreement with available experimental value for dye D1. Generally, the fundamental parameters, such as vertical and adiabatic ionization potentials (IPa/IPv), vertical and adiabatic electron affinities (EAa/EAv), electron extraction potentials and hole extraction potentials, including hole/electron reorganization energies (λ +/λ −), of studied dyes have been discussed. The improved electronic coupling constant (\(\left| {V_{\text{RP}} } \right|\)), electron injection force (\(\Delta G^{\text{inject}}\)) and light-harvesting efficiency of dye D5 revealed that this dye can be used as a potential sensitizer for TiO2 nanocrystalline solar cells.

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Acknowledgements

This work was supported by the Volubilis Program (no. MA/11/248), and the convention CNRST/CNRS (Project chimie 1009), for its pertinent help concerning the Gaussian 09 program.

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Authors and Affiliations

  1. Equipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl, B.P. 509, Boutalamine, Errachidia, Morocco

    Zakaria Mohyi Eddine Fahim, Si Mohamed Bouzzine, Youssef Ait Aicha & Mohamed Hamidi

  2. Centre Régional des Métiers de l’Education et de la Formation, BP 8, Errachida, Morocco

    Si Mohamed Bouzzine

  3. Ecole Supérieure de Technologie Meknès, University Moulay Ismail, Meknes, Morocco

    Mohammed Bouachrine

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  1. Zakaria Mohyi Eddine Fahim
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  2. Si Mohamed Bouzzine
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Correspondence to Si Mohamed Bouzzine.

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Fahim, Z., Bouzzine, S., Ait Aicha, Y. et al. The bridged effect on the geometric, optoelectronic and charge transfer properties of the triphenylamine–bithiophene-based dyes: a DFT study. Res Chem Intermed 44, 2009–2023 (2018). https://doi.org/10.1007/s11164-017-3211-1

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