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<p>NdCrO₃ perovskite was synthesized using a sol-gel route and investigated through a combined experimental and first-principles approach in order to gain deeper insight into its structural and optoelectronic properties. X-ray diffraction analysis confirms the formation of a single-phase orthorhombic structure (Pnma), while microstructural observations reveal a relatively uniform grain distribution with nanometric crystallite size. tOptical characterization in the UV-Vis-NIR range shows strong absorption in both the ultraviolet and visible regions. The material exhibits a direct band gap of approximately 3.28&#xa0;eV. In addition, the presence of an absorption tail, associated with an Urbach energy of about 0.85&#xa0;eV, suggests the existence of structural disorder and localized electronic states within the band gap. To further support these experimental observations, density functional theory (DFT) calculations were performed to explore the electronic structure of NdCrO₃. The results indicate that the valence band is predominantly composed of O 2p states, whereas the conduction band is mainly governed by Cr 3d orbitals with additional contributions from Nd 4f states. The calculated band structure confirms the semiconducting character of the material and provides a consistent interpretation of the observed optical transitions. Moreover, defect analysis reveals that oxygen vacancies can introduce localized states within the band gap, which are likely responsible for the observed band tailing and enhanced optical absorption. Compared to previous studies on NdCrO₃ [1], the present work provides a more comprehensive understanding of the interplay between electronic structure, defect states, and optical response. Overall, these results highlight the potential of NdCrO₃ as a promising material for optoelectronic applications, particularly in UV photodetectors, optical filters, and photocatalytic systems.</p> Graphical Abstract <p> NdCrO₃ perovskite exhibits a wide band gap and defect-induced states governing its optical properties, as supported by DFT analysis, enabling optoelectronic applications</p> <p></p>

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Interface-driven optical and electronic properties of NdCrO₃ perovskite: combined experimental and DFT study

  • 期刊论文

  • 发表日期：

    2026年6月26日

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  • Wiem Boujelbene,
  • A. Ben Jazia Kharrat,
  • W. Boujelben

摘要

NdCrO₃ perovskite was synthesized using a sol-gel route and investigated through a combined experimental and first-principles approach in order to gain deeper insight into its structural and optoelectronic properties. X-ray diffraction analysis confirms the formation of a single-phase orthorhombic structure (Pnma), while microstructural observations reveal a relatively uniform grain distribution with nanometric crystallite size. tOptical characterization in the UV-Vis-NIR range shows strong absorption in both the ultraviolet and visible regions. The material exhibits a direct band gap of approximately 3.28 eV. In addition, the presence of an absorption tail, associated with an Urbach energy of about 0.85 eV, suggests the existence of structural disorder and localized electronic states within the band gap. To further support these experimental observations, density functional theory (DFT) calculations were performed to explore the electronic structure of NdCrO₃. The results indicate that the valence band is predominantly composed of O 2p states, whereas the conduction band is mainly governed by Cr 3d orbitals with additional contributions from Nd 4f states. The calculated band structure confirms the semiconducting character of the material and provides a consistent interpretation of the observed optical transitions. Moreover, defect analysis reveals that oxygen vacancies can introduce localized states within the band gap, which are likely responsible for the observed band tailing and enhanced optical absorption. Compared to previous studies on NdCrO₃ [1], the present work provides a more comprehensive understanding of the interplay between electronic structure, defect states, and optical response. Overall, these results highlight the potential of NdCrO₃ as a promising material for optoelectronic applications, particularly in UV photodetectors, optical filters, and photocatalytic systems.

Graphical Abstract

NdCrO₃ perovskite exhibits a wide band gap and defect-induced states governing its optical properties, as supported by DFT analysis, enabling optoelectronic applications