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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

Zunaira Zafar, Ume Salma, Arslan Basharat, Ismail Hossain, Muneerah Alomar, and Javed Iqbal

Department of Chemistry, University of Agriculture, Faisalabad, Pakistan



Received: 2 August 2023  Accepted: 5 January 2024


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.

Graphical abstract

Keywords: Non-fused heterocyclic; Organic solar cells; Perovskite solar cells

Full paper is available at

DOI: 10.1007/s11696-024-03308-6


Chemical Papers 78 (5) 3233–3251 (2024)

Saturday, May 25, 2024

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