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Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications

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Abstract

This research focuses on a theoretical study of diphenylsulfone-based emitters for thermally activated delayed fluorescence (TADF). The acceptor moiety employed in this study is sulfonyldibenzene, while the donor moiety is 9H-carbazole. The effects of methoxy, thiophene, pyridine, and pyrazine adding on the donor moiety were investigated, resulting in the design of six distinct molecules. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods, utilizing the B3LYP functional with 6-311G(d,p) basis sets, were used to assess the properties of these compounds in their singlet, doublet, and triplet states. The calculations encompassed various aspects, including ground state molecular geometry, electronic properties, dipole moments, polarizabilities, frontier orbital energies, density of states, UV-Vis spectra, and IR spectra. The investigation revealed that adding the donor moiety with rings, particularly thiophene and pyridine, resulted in improved properties, including molecular geometry. Furthermore, increasing the D-A dihedral angle was found to increase the energy gap, optical gap, dipole moments, and polarizabilities, while reducing the ∆EST and the overlap between the HOMO and LUMO. Hole-electron analysis demonstrated that all the compounds exhibited localized excitation characteristics, with the electrons being photoinduced locally. These compounds exhibited strong blue emissions, with maximum wavelengths ranging from 387.462 to 458.286 nm in the singlet-triplet states. Moreover, the designed compounds exhibited coverage of the entire visible region in their UV-Vis spectra when in the doublet state. Based on these findings, these compounds show promise as TADF emitters in organic light-emitting diodes (OLEDs), providing improvements in efficiency and properties.

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Acknowledgements

The authors thank the Department of Physics, College of Science, University of Kufa, for cooperation in completing the research.

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Authors and Affiliations

  1. Department of Physics, Colleges of Sciences, University of Kufa, Najaf, Iraq

    Faeq A. AL-Temimei & Bahjat S. Hameed

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  1. Faeq A. AL-Temimei
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  2. Bahjat S. Hameed
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Contributions

The presented idea was conceived by Faeq and Bahjat. Faeq was responsible for calculations, writing, and data analysis. Bahjat also contributed to conceiving the problem and analyzing the results, developed the structures and performed the computations. Faeq and Bahjat wrote the main manuscript text. All authors reviewed the manuscript.

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Correspondence to Faeq A. AL-Temimei.

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AL-Temimei, F.A., Hameed, B.S. Theoretical investigation of new series diphenylsulfone derivatives suitable candidates for organic light-emitting diodes (OLEDS) applications. Struct Chem 35, 161–179 (2024). https://doi.org/10.1007/s11224-023-02202-3

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