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<p>A comprehensive investigation of the zinc-based organic-inorganic hybrid compound (C<sub>6</sub>H<sub>9</sub>N<sub>2</sub>)<sub>2</sub>ZnCl<sub>4</sub> is presented, with the aim of elucidating its structural, optical, and electrical properties and assessing its potential for optoelectronic applications. High-quality single crystals were grown at room temperature using the slow evaporation method. Structural characterization by single-crystal and powder X-ray diffraction reveals that the compound crystallizes in the monoclinic system with space group P2<sub>1</sub>/c and exhibits high phase purity. Raman spectroscopy confirms the vibrational features of both the organic cations and the inorganic [ZnCl<sub>4</sub>]<sup>2−</sup> units, while thermal analysis demonstrates excellent stability up to 310&#xa0;°C. Optical investigations using UV-visible absorption and photoluminescence spectroscopy reveal a direct allowed optical band gap of approximately 3.49 eV and a strong blue emission centered at 485 nm, attributed to charge transfer between the organic and inorganic sublattices. The electronic structure and charge transfer behavior are further supported by density functional theory and time-dependent DFT calculations. Electrical properties studied by complex impedance spectroscopy show thermally activated hopping conduction, non-Debye relaxation behavior, and a negative temperature coefficient of resistance, indicating suitability for thermistor applications. These results demonstrate that (C6H9N2)2ZnCl4 is a thermally robust, lead-free hybrid material with promising optoelectronic and sensing functionalities.</p>

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Comprehensive analysis of zinc-based organic-inorganic hybrid material: Structural, optical, ionic conductivity and DFT study of (C6H9N2)2ZnCl4

  • 期刊论文

  • 发表日期：

    2026年3月16日

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  • Arafet Ghoudi,
  • Najoua Weslati,
  • Noweir Ahmad Alghamdi,
  • Benilde F. O. Costa,
  • Rui Fausto,
  • Houcine Ghalla,
  • Abderrazek Oueslati

摘要

A comprehensive investigation of the zinc-based organic-inorganic hybrid compound (C6H9N2)2ZnCl4 is presented, with the aim of elucidating its structural, optical, and electrical properties and assessing its potential for optoelectronic applications. High-quality single crystals were grown at room temperature using the slow evaporation method. Structural characterization by single-crystal and powder X-ray diffraction reveals that the compound crystallizes in the monoclinic system with space group P21/c and exhibits high phase purity. Raman spectroscopy confirms the vibrational features of both the organic cations and the inorganic [ZnCl4]2− units, while thermal analysis demonstrates excellent stability up to 310 °C. Optical investigations using UV-visible absorption and photoluminescence spectroscopy reveal a direct allowed optical band gap of approximately 3.49 eV and a strong blue emission centered at 485 nm, attributed to charge transfer between the organic and inorganic sublattices. The electronic structure and charge transfer behavior are further supported by density functional theory and time-dependent DFT calculations. Electrical properties studied by complex impedance spectroscopy show thermally activated hopping conduction, non-Debye relaxation behavior, and a negative temperature coefficient of resistance, indicating suitability for thermistor applications. These results demonstrate that (C6H9N2)2ZnCl4 is a thermally robust, lead-free hybrid material with promising optoelectronic and sensing functionalities.