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Synthesis, crystal structure, vibrational properties, optical properties and Hirshfeld surface analysis of a new Bi (III) halide complex: (C2H8N)3BiBr6 for optoelectronic devices

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Abstract

A new organic–inorganic material, dimethylaminium hexabromobismuthate (C2H8N)3BiBr6 was elaborated by the slow evaporation technique at room temperature. This compound is synthesized and characterized by X-ray diffraction, Raman spectroscopy scattering, Hirshfeld surface analysis, 13C NMR spectroscopy, photoluminescence and by UV–Vis spectroscopy. The crystal lattice is formed by discrete [BiBr6]3− anions surrounded by dimethylaminium cations. Besides, the title compound crystallizes in the space group R \(\overline{3 }\) of trigonal system. The unit cell parameters are a = 29.3387(9) Å, b = 29.3387(9) Å and c = 8.4642(3) Å. The Raman and infrared spectra recorded at room temperature were interpreted by analogy with homologous materials. The cohesion of the structure is ensured by a huge network of N–H…Br hydrogen bonds and van der Waals interaction (C–H….Cl). The UV–Vis measurements, performed from 200 to 2400 nm, show a direct and wide optical bandgap evaluated at (2.840 ± 0.005), (2.482 ± 0.004) and (2.805 ± 0.006) eV by different methods. The Urbach energy presents a low value estimated at (182 ± 3) meV confirming the high quality of our compound. In addition, the evolution of the extinction coefficient (ke) and the refractive index n with the wavelength λ were determined. Furthermore, we have demonstrated that n obeys to Cauchy relation. Other optical parameters such as the skin depth and the optical conductivity were calculated, and all obtained results were discussed. We have demonstrated, in addition, that the energy losses are mainly in the bulk rather than the surface of the studied material. Based on the Wemple–Di-Domenico model, the dispersion parameters E0 and Ed relative to the (C2H8N)3BiBr6 sample were calculated. These encouraging results such as the obtained high and direct optical bandgap value prompt us to propose this compound as a basic material for optoelectronic devices.

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Acknowledgements

This work is supported by the “Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3038 Sfax, Tunisia,” Spanish MINECO (MAT2016-78155-C2-1-R) and Gobiernodel Principado de Asturias (GRUPIN-ID2018-170).

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Authors and Affiliations

  1. Laboratory of Materials Science and Environment, Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax, BP N 1171, 3000, Sfax, Tunisia

    Kaouther Kahouli & Slaheddine Chaabouni

  2. Laboratoire de Physique Des Matériaux, Faculté Des Sciences de Sfax, Université de Sfax, B. P 1171, 3000, Sfax, Tunisia

    A. Ben Jazia Kharrat

  3. Department of Physical and Analytical Chemistry, Oviedo University-CINN, 33006, Oviedo, Spain

    Mohammed S. M. Abdelbaky & Santiago García-Granda

  4. Laboratoire de Physique Des Matériaux Et Des Nanomatériaux Appliquée À L’Environnement, Faculté Des Sciences de Gabès, Université de Gabès, cité Erriadh, 6079, Gabès, Tunisia

    K. Khirouni

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  1. Kaouther Kahouli
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Correspondence to A. Ben Jazia Kharrat.

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Kahouli, K., Ben Jazia Kharrat, A., Abdelbaky, M.S.M. et al. Synthesis, crystal structure, vibrational properties, optical properties and Hirshfeld surface analysis of a new Bi (III) halide complex: (C2H8N)3BiBr6 for optoelectronic devices. Indian J Phys 97, 457–472 (2023). https://doi.org/10.1007/s12648-022-02407-y

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