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<p>Recent studies have attracted increasing interest in zinc-based organic–inorganic hybrids due to their structural diversity and promising optical properties. In this context, the zero-dimensional hybrid compound [C<sub><b>8</b></sub>H<sub><b>10</b></sub>NO]<sub><b>2</b></sub>ZnBr<sub><b>4</b></sub> was synthesised by slow evaporation at room temperature. The study of its structural, vibrational, and optical properties was supplemented by functional density theory (DFT) calculations at the B3LYP/LanL2DZ level, along with several experimental techniques, including FT-IR spectroscopy, Raman spectroscopy, and photoluminescence. The results obtained with the B3LYP/LanL2DZ method showed strong agreement with the experimental data, thereby providing a rationale for the widespread use of this approach for vibrational wavenumber calculations, particularly for medium- to large-sized molecular systems. The hybrid compound [C<sub><b>8</b></sub>H<sub><b>10</b></sub>NO]<sub><b>2</b></sub>ZnBr<sub><b>4</b></sub> exhibits cooperative luminescence from both the organic cation and inorganic anion [ZnBr<sub><b>4</b></sub>]<sup><b>2-</b></sup>. The device’s CIE chromaticity is (0.23, 0.44) with an FWHM of 97&#xa0;nm, suggesting the possibility of green emission. The compound exhibits a band gap of 2.1&#xa0;eV, and its triplet-state photoluminescence (TRPL) lifetimes range from 1.44 to 1.53 ns, suggesting rapid exciton recombination. The optical interpretations are supported by density functional theory (DFT) calculations of the band structure. The results demonstrate the potential of [C<sub><b>8</b></sub>H<sub><b>10</b></sub>NO]<sub><b>2</b></sub>ZnBr<sub><b>4</b></sub> to serve as a stable, green-emitting hybrid material for optoelectronic, photodetection, and sensing applications.</p>

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High emission efficiency and thermal stability in zero-dimensional hybrid zinc halide as a green light emitter, and vibrational spectroscopy performed with DFT calculation : [C8H10NO]2ZnBr4

  • 期刊论文

  • 发表日期：

    2026年7月22日

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  • Mohamed El Gheith Hemade,
  • Iskandar Chaabane,
  • Amira Samet,
  • Walid Oueslati,
  • Abderrazek Oueslati,
  • Souad Chkoundali

摘要

Recent studies have attracted increasing interest in zinc-based organic–inorganic hybrids due to their structural diversity and promising optical properties. In this context, the zero-dimensional hybrid compound [C8H10NO]2ZnBr4 was synthesised by slow evaporation at room temperature. The study of its structural, vibrational, and optical properties was supplemented by functional density theory (DFT) calculations at the B3LYP/LanL2DZ level, along with several experimental techniques, including FT-IR spectroscopy, Raman spectroscopy, and photoluminescence. The results obtained with the B3LYP/LanL2DZ method showed strong agreement with the experimental data, thereby providing a rationale for the widespread use of this approach for vibrational wavenumber calculations, particularly for medium- to large-sized molecular systems. The hybrid compound [C8H10NO]2ZnBr4 exhibits cooperative luminescence from both the organic cation and inorganic anion [ZnBr4]2-. The device’s CIE chromaticity is (0.23, 0.44) with an FWHM of 97 nm, suggesting the possibility of green emission. The compound exhibits a band gap of 2.1 eV, and its triplet-state photoluminescence (TRPL) lifetimes range from 1.44 to 1.53 ns, suggesting rapid exciton recombination. The optical interpretations are supported by density functional theory (DFT) calculations of the band structure. The results demonstrate the potential of [C8H10NO]2ZnBr4 to serve as a stable, green-emitting hybrid material for optoelectronic, photodetection, and sensing applications.