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<p>A new two-dimensional lead-free halide perovskite with the structural formula (C<sub>4</sub>H<sub>14</sub>N<sub>2</sub>)[CuCl<sub>4</sub>] was synthesized and extensively characterized. The compound was analyzed using single-crystal X-ray diffraction, vibrational spectroscopy, UV−Vis−NIR diffuse reflectance spectroscopy, Ab initio simulations with VASP, and thermal analysis. X-ray diffraction studies revealed that the hybrid material crystallizes in the monoclinic phase with the centrosymmetric space group P2<sub>1</sub>/c. The vibrational spectra were analyzed to identify the principal vibration modes and their assignments. Optical analysis using the Kubelka–Munk equation determined a direct allowed band gap transition with an energy level of 2.47&#xa0;eV, indicating that this hybrid material is a semiconductor, consistent with theoretical calculations. Density functional theory (DFT) calculations showed that the valence band is primarily composed of Cl p-states, while the conduction band is mainly composed of Cu d-states. Thermal analysis (TGA-DTA) demonstrated that the compound is stable up to 200&#xa0;°C, with gradual decomposition occurring up to 576&#xa0;°C, releasing various compounds, including CH<sub>4</sub>, NO<sub>2</sub>, CO<sub>2</sub>, and Cl<sub>2</sub>, and ultimately forming copper oxide (CuO) as the final product.</p>

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Comprehensive exploration of a two-dimensional Cu(II)-based perovskite: a high UV–Vis–NIR absorber

  • 期刊论文

  • 发表日期：

    2025年2月19日

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  • Wissem Hallab,
  • Hajir Wahbi,
  • Rawia Msalmi,
  • Noureddine Mhadhbi,
  • Fatma Saadi,
  • Fatma Aouaini,
  • Beriham Basha,
  • Antonio Sánchez-Coronilla,
  • Houcine Naïli

摘要

A new two-dimensional lead-free halide perovskite with the structural formula (C4H14N2)[CuCl4] was synthesized and extensively characterized. The compound was analyzed using single-crystal X-ray diffraction, vibrational spectroscopy, UV−Vis−NIR diffuse reflectance spectroscopy, Ab initio simulations with VASP, and thermal analysis. X-ray diffraction studies revealed that the hybrid material crystallizes in the monoclinic phase with the centrosymmetric space group P21/c. The vibrational spectra were analyzed to identify the principal vibration modes and their assignments. Optical analysis using the Kubelka–Munk equation determined a direct allowed band gap transition with an energy level of 2.47 eV, indicating that this hybrid material is a semiconductor, consistent with theoretical calculations. Density functional theory (DFT) calculations showed that the valence band is primarily composed of Cl p-states, while the conduction band is mainly composed of Cu d-states. Thermal analysis (TGA-DTA) demonstrated that the compound is stable up to 200 °C, with gradual decomposition occurring up to 576 °C, releasing various compounds, including CH4, NO2, CO2, and Cl2, and ultimately forming copper oxide (CuO) as the final product.