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<p>A zero-dimensional hybrid halostannate, Bis(imidazolium) hexachlorostannate (C<sub>3</sub>H<sub>5</sub>N<sub>2</sub>)<sub>2</sub>[SnCl<sub>6</sub>], was successfully synthesized and systematically investigated using a combination of experimental techniques and density functional theory (DFT) to elucidate its structure–property relationships and optoelectronic performance. Single-crystal X-ray diffraction reveals isolated [SnCl<sub>6</sub>]<sup>2−</sup> octahedra embedded in an imidazolium matrix, interconnected via a dense N–H<b>···</b>Cl hydrogen-bonding network, leading to strong electronic confinement. DFT calculations confirm the structural stability and reproduce vibrational features, showing that the frontier electronic states are predominantly localized on the inorganic cluster with partial organic contributions, indicative of charge-transfer character. Optical spectroscopy demonstrates an intense ultraviolet absorption band at 273&#xa0;nm, corresponding to ligand-to-metal charge-transfer transitions, and a wide optical band gap of ~ 4.05&#xa0;eV, in excellent agreement with the calculated HOMO–LUMO gap (~ 4.22&#xa0;eV). Electrical measurements reveal thermally activated semiconducting behavior with activation energies of 0.34&#xa0;eV and 1.01&#xa0;eV, while the frequency exponent decreases with temperature, consistent with a correlated barrier hopping (CBH) conduction mechanism. These results highlight that the zero-dimensional framework and hydrogen-bond-driven supramolecular organization critically influence electronic confinement, charge transport, and optical response. The study establishes bis(imidazolium) hexachlorostannate (IV) as a promising wide-band-gap material for ultraviolet optoelectronic applications.</p>

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Structure-property relationships in a zero-dimensional imidazole hexachloro stannate (IV) for ultraviolet optoelectronic applications: experimental and DFT insights

  • 期刊论文

  • 发表日期：

    2026年5月22日

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  • Siwar Fridhi,
  • Hanen Elgahami,
  • Arafet Ghoudi,
  • Sondes Hajlaoui,
  • Mohamed Tliha,
  • Ali Ben Ahmed,
  • Abderrazek Oueslati

摘要

A zero-dimensional hybrid halostannate, Bis(imidazolium) hexachlorostannate (C3H5N2)2[SnCl6], was successfully synthesized and systematically investigated using a combination of experimental techniques and density functional theory (DFT) to elucidate its structure–property relationships and optoelectronic performance. Single-crystal X-ray diffraction reveals isolated [SnCl6]2− octahedra embedded in an imidazolium matrix, interconnected via a dense N–H···Cl hydrogen-bonding network, leading to strong electronic confinement. DFT calculations confirm the structural stability and reproduce vibrational features, showing that the frontier electronic states are predominantly localized on the inorganic cluster with partial organic contributions, indicative of charge-transfer character. Optical spectroscopy demonstrates an intense ultraviolet absorption band at 273 nm, corresponding to ligand-to-metal charge-transfer transitions, and a wide optical band gap of ~ 4.05 eV, in excellent agreement with the calculated HOMO–LUMO gap (~ 4.22 eV). Electrical measurements reveal thermally activated semiconducting behavior with activation energies of 0.34 eV and 1.01 eV, while the frequency exponent decreases with temperature, consistent with a correlated barrier hopping (CBH) conduction mechanism. These results highlight that the zero-dimensional framework and hydrogen-bond-driven supramolecular organization critically influence electronic confinement, charge transport, and optical response. The study establishes bis(imidazolium) hexachlorostannate (IV) as a promising wide-band-gap material for ultraviolet optoelectronic applications.