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Enhancing the performance of thienyl imidazole-based non-fused heterocyclic materials by end-capped acceptor modifications for organic and perovskite solar cells

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Abstract

Fused heterocyclic core-based molecules have high-performing advantages; however, non-fused heterocyclic materials deserve to be studied because of their facile synthetic routes and tunability in optoelectronic properties. In this work, we reported five molecules, namely, D1, D2, D3, D4, and D5 containing imidazolyl–thienyl–imidazolyl-based core, and four peripheral TPA donor units substituted with five acceptors A1, A2, A3, A4, and A5 by thiophene spacer were simulated for theoretical investigation of photovoltaic properties using reference R molecule as a model. For the optimization of geometry and forecasting important electronic parameters, computations with density functional theory-based B3LYP functional and 6-31G (d, p) basis set in both gas and THF were carried out. The calculations include frontier molecular orbital (FMO) energies, band gap energies, density of state (DOS), transition density matrix (TDM), reorganizational energies of hole and electron, molecular electrostatic potential (MEP), open-circuit voltage (Voc), and power conversion efficiencies (PCE). The results show that this molecular engineering of non-fused rings endows these molecules with interesting features, including the shift in absorption, change in frontier orbital energies, and decrease in reorganizational energies and elevating device efficiencies PCE = 7.44% when compared with reference R = 1.35%. The molecular strategy of these new molecules give us the possibility that these simple structured, and easy to chemically modified non-fused rings can be used as building blocks in OSCs and PSCs.

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Acknowledgements

Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R398), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan

    Zunaira Zafar, Ume Salma, Arslan Basharat & Javed Iqbal

  2. Punjab Bio-Energy Institute, University of Agriculture, Faisalabad, 38040, Pakistan

    Javed Iqbal

  3. Department of Nuclear and Renewable Energy, Ural Federal University, Yekaterinburg, 620002, Russia

    Ismail Hossain

  4. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P. O. Box 84428, 11671, Riyadh, Saudi Arabia

    Muneerah Alomar

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  1. Zunaira Zafar
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Correspondence to Javed Iqbal.

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Zafar, Z., Salma, U., Basharat, A. et al. Enhancing the performance of thienyl imidazole-based non-fused heterocyclic materials by end-capped acceptor modifications for organic and perovskite solar cells. Chem. Pap. 78, 3233–3251 (2024). https://doi.org/10.1007/s11696-024-03308-6

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