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<p>Organic-inorganic hybrid materials have attracted considerable attention in terms of integrated opto-electronic devices, most of which are focused on the lead-free light absorbers. Recently, Bi-based organic inorganic semiconductors proved their fascinating properties as solid state visible light absorber for solar cells (SCs) as well as photoluminescent materials. In this work, a new quasi-three-dimensional molecular crystal (HTZP)<sub>4</sub>[Bi<sub>6</sub>I<sub>22</sub>]·2NO<sub>2</sub>·4H<sub>2</sub>O, (HTZP = [C<sub>5</sub>H<sub>5</sub>N<sub>4</sub>]<sup>+</sup> = 1&#xa0;H-1,2,3-Triazolo[4,5-b]pyridinium), abbreviated (HTZP)BiI, has been successfully synthesized. (HTZP)BiI structure was characterized by single-crystal X-ray diffraction. The optical and electronic behavior of (HTZP)BiI were studied by UV/Vis/NIR diffuse-reflectance and steady-state photoluminescence spectroscopies, energy-resolved electrochemical impedance spectroscopy (ER-EIS) and density functional theory. The obtained results demonstrate the semiconducting behavior of the material with a direct experimental band gap energy of 1.35&#xa0;eV obtained by ER-EIS. Experimental and theoretical density of state studies reveal an unusual involvement of the organic electronic states near the band edges making this material a promising candidate for photovoltaic SC applications. The recorded photoluminescence spectra display an emission band in the 450–550&#xa0;nm range, resulting from fast organic fluorescence of the HTZP <sup>+</sup> cations revealing the suitability of the synthesized (HTZP)BiI for light-emitting diodes.</p>

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Structural, Optical, and Electronic Properties of a Quasi-Three-Dimensional Lead-Free Bismuth Iodide Hybrid Perovskite

  • 期刊论文

  • 发表日期：

    2026年5月16日

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  • Rawia Msalmi,
  • Ahlem Guesmi,
  • Vojtech Nádaždy,
  • Naoufel Ben Hamadi,
  • Hajir Wahbi,
  • Abdellah Tahiri,
  • Thierry Roisnel,
  • Houcine Naïli

摘要

Organic-inorganic hybrid materials have attracted considerable attention in terms of integrated opto-electronic devices, most of which are focused on the lead-free light absorbers. Recently, Bi-based organic inorganic semiconductors proved their fascinating properties as solid state visible light absorber for solar cells (SCs) as well as photoluminescent materials. In this work, a new quasi-three-dimensional molecular crystal (HTZP)4[Bi6I22]·2NO2·4H2O, (HTZP = [C5H5N4]+ = 1 H-1,2,3-Triazolo[4,5-b]pyridinium), abbreviated (HTZP)BiI, has been successfully synthesized. (HTZP)BiI structure was characterized by single-crystal X-ray diffraction. The optical and electronic behavior of (HTZP)BiI were studied by UV/Vis/NIR diffuse-reflectance and steady-state photoluminescence spectroscopies, energy-resolved electrochemical impedance spectroscopy (ER-EIS) and density functional theory. The obtained results demonstrate the semiconducting behavior of the material with a direct experimental band gap energy of 1.35 eV obtained by ER-EIS. Experimental and theoretical density of state studies reveal an unusual involvement of the organic electronic states near the band edges making this material a promising candidate for photovoltaic SC applications. The recorded photoluminescence spectra display an emission band in the 450–550 nm range, resulting from fast organic fluorescence of the HTZP + cations revealing the suitability of the synthesized (HTZP)BiI for light-emitting diodes.