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Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study

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Abstract

Design and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups aimed at improvement of optoelectronic properties is attempted in our work. The molecular structure, molecular orbitals and energies, electronic absorption spectra, free energies of electron injection and dye regeneration, chemical reactivity parameters and adsorption to TiO2 semiconductor have been reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were used to obtain the reported properties. The results reveal superior optical, electronic properties, chemical reactivity parameters and adsorption energies for the investigated dyes. The findings evince that the dyes featuring heterocyclic anchoring groups could be potential candidates for DSSCs’ applications; the new materials are worthy of being investigated experimentally.

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Acknowledgements

O. Al-Qurashi and N. Wazzan acknowledge King Abdulaziz University’s High-Performance Computing Centre (Aziz Supercomputer) (http://hpc.kau.edu.sa) for supporting the computation for the work described in this paper.

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Materials will be available on request.

Funding

G. Deogratias received financial support from the African Development Bank (AfDB), United Republic of Tanzania through project number P-Z1-IA0-016 and grant number 2100155032816.

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Authors and Affiliations

  1. Department of Materials and Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, P.O.Box 447, Arusha, Tanzania

    Geradius Deogratias, Tatiana Pogrebnaya & Alexander Pogrebnoi

  2. Chemistry Department, College of Natural and Applied Sciences, University of Dar es Salaam, P.O. Box 35061, Dar es Salaam, Tanzania

    Geradius Deogratias

  3. Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

    Ohoud S. Al-Qurashi & Nuha Wazzan

  4. Chemistry Department, Faculty of Science, University of Jeddah, Jeddah, Saudi Arabia

    Ohoud S. Al-Qurashi

  5. The Abdus Salam International Centre for Theoretical Physics, Strada Costiera 11, 34151, Trieste, Italy

    Nicola Seriani

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  1. Geradius Deogratias
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  2. Ohoud S. Al-Qurashi
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Deogratias, G., Al-Qurashi, O.S., Wazzan, N. et al. Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study. Struct Chem 31, 2451–2461 (2020). https://doi.org/10.1007/s11224-020-01596-8

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