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<p>BaFe₀.₅Nb₀.₅O₃ (BFN) ceramic was synthesized using the solid-state reaction method and thoroughly investigated for its structural, electronic, optical, and thermistor properties.X-ray diffraction (XRD) confirmed the formation of a pure perovskite structure with cubic symmetry. The electronic properties were analyzed using both experimental and theoretical approaches, employing density functional theory (DFT) within the GGA + U framework. Diffuse reflectance spectroscopy in the UV–Vis-NIR range revealed an indirect bandgap of 1.390 eV and a direct bandgap of 1.417 eV<b>,</b> supported by DFT simulations with an optimal U value yielding a theoretical gap of 1.57 eV. The optical absorption edge at λg = 895 nm corroborates the indirect nature of the bandgap. Impedance spectroscopy demonstrated a clear negative temperature coefficient (NTC) behavior<b>,</b> with resistivity decreasing exponentially with temperature. The resistivity values at 25 °C and 330 °C were found to be 1.98 × 10<sup>4</sup> Ω·cm and 3.55 × 10<sup>3</sup> Ω·cm<b>,</b> respectively, with a B<sub>25/330</sub> constant of 4906 K. Complex modulus analysis indicated thermally activated relaxation processes governed by grain boundary effects. These results suggest that BFN is a promising candidate for next-generation optoelectronic devices and high-performance NTC thermistors due to its stable perovskite structure, well-defined bandgap, and strong temperature sensitivity.</p>

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Electronic structure, optical properties, and thermistor characteristics of BaFe0.5Nb0.5O3 (BFN)

  • 期刊论文

  • 发表日期：

    2025年10月14日

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  • Manel Amara,
  • Anouar Jbeli,
  • Nouf Ahmed Althumairi,
  • Abdullah M. Aldukhayel,
  • J. Dhahri,
  • E. K. Hlil

摘要

BaFe₀.₅Nb₀.₅O₃ (BFN) ceramic was synthesized using the solid-state reaction method and thoroughly investigated for its structural, electronic, optical, and thermistor properties.X-ray diffraction (XRD) confirmed the formation of a pure perovskite structure with cubic symmetry. The electronic properties were analyzed using both experimental and theoretical approaches, employing density functional theory (DFT) within the GGA + U framework. Diffuse reflectance spectroscopy in the UV–Vis-NIR range revealed an indirect bandgap of 1.390 eV and a direct bandgap of 1.417 eV, supported by DFT simulations with an optimal U value yielding a theoretical gap of 1.57 eV. The optical absorption edge at λg = 895 nm corroborates the indirect nature of the bandgap. Impedance spectroscopy demonstrated a clear negative temperature coefficient (NTC) behavior, with resistivity decreasing exponentially with temperature. The resistivity values at 25 °C and 330 °C were found to be 1.98 × 104 Ω·cm and 3.55 × 103 Ω·cm, respectively, with a B25/330 constant of 4906 K. Complex modulus analysis indicated thermally activated relaxation processes governed by grain boundary effects. These results suggest that BFN is a promising candidate for next-generation optoelectronic devices and high-performance NTC thermistors due to its stable perovskite structure, well-defined bandgap, and strong temperature sensitivity.