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<p>A highly crystalline pseudobrookite-type oxide of Sm<sub>0.5</sub>Sr<sub>0.5</sub>Fe<sub>2</sub>O<sub>5</sub> compound was successfully prepared via the sol–gel method. Structural characterization using X-ray diffraction (XRD) confirmed that the compound crystallizes in an orthorhombic lattice, corresponding to the Pnma space group. Scanning electron microscopy (SEM) revealed that the particles show the uniform morphology, with an average size of around 0.225&#xa0;µm. The optical behavior of this polycrystalline material was examined through UV–Vis absorption spectroscopy. Analysis of the absorption and reflectance spectra revealed an indirect optical band gap ranging from 1.474 to 2.5&#xa0;eV, confirming its nature as an indirect-gap semiconductor. Key optical parameters, including the Urbach energy, extinction coefficient, and refractive index, were derived. The refractive index was observed to follow the Cauchy relation in the spectral region corresponding to maximum absorption. Moreover, the dispersion parameters <i>E</i><sub>0</sub> and <i>E</i><sub><i>d</i></sub> were evaluated using the Wemple–DiDomenico model. Dielectric measurements further indicated a very low dissipation factor (tan <i>δ</i>), highlighting the material’s minimal energy loss. In this work, a comprehensive theoretical analysis was conducted to complement the experimental observations. Using advanced computational methods, the electronic structure, density of states, and optical properties of the material were examined in detail. The results reveal a metallic behavior with pronounced Fe–O orbital hybridization. Optical characterization indicates strong absorption in the UV–Vis range, accompanied by notable dielectric and conductivity responses. These features highlight Sm<sub>0.5</sub>Sr<sub>0.5</sub>Fe<sub>2</sub>O<sub>5</sub> as a promising material for high-frequency electronics, optoelectronic devices, and spintronic applications.</p>

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Experimental and DFT Investigation of Structural, Morphological, and Optical Properties of Sol–Gel-Derived Pseudobrookite-Type Sm0.5Sr0.5Fe2O5

  • 期刊论文

  • 发表日期：

    2025年10月22日

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  • Abdullah Saad Alsubaie,
  • Ghada Raddaoui,
  • Karim Souifi,
  • Elyor Berdimurodov,
  • Khasan Berdimuradov

摘要

A highly crystalline pseudobrookite-type oxide of Sm0.5Sr0.5Fe2O5 compound was successfully prepared via the sol–gel method. Structural characterization using X-ray diffraction (XRD) confirmed that the compound crystallizes in an orthorhombic lattice, corresponding to the Pnma space group. Scanning electron microscopy (SEM) revealed that the particles show the uniform morphology, with an average size of around 0.225 µm. The optical behavior of this polycrystalline material was examined through UV–Vis absorption spectroscopy. Analysis of the absorption and reflectance spectra revealed an indirect optical band gap ranging from 1.474 to 2.5 eV, confirming its nature as an indirect-gap semiconductor. Key optical parameters, including the Urbach energy, extinction coefficient, and refractive index, were derived. The refractive index was observed to follow the Cauchy relation in the spectral region corresponding to maximum absorption. Moreover, the dispersion parameters E0 and Ed were evaluated using the Wemple–DiDomenico model. Dielectric measurements further indicated a very low dissipation factor (tan δ), highlighting the material’s minimal energy loss. In this work, a comprehensive theoretical analysis was conducted to complement the experimental observations. Using advanced computational methods, the electronic structure, density of states, and optical properties of the material were examined in detail. The results reveal a metallic behavior with pronounced Fe–O orbital hybridization. Optical characterization indicates strong absorption in the UV–Vis range, accompanied by notable dielectric and conductivity responses. These features highlight Sm0.5Sr0.5Fe2O5 as a promising material for high-frequency electronics, optoelectronic devices, and spintronic applications.