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The optical and structural properties of the Ba2AlTaO6 double perovskite material are studied using the theoretical technique (DFT). This material is thermodynamically stable and possesses a structural framework (Fm-3 m) symmetry, making it a promising material for energy harvesting applications. It also has nonmagnetic cubic phase stability. To determine the electrical and optical properties, the generalized gradient approximation was used, additionally demonstrating in this approximation the broad band gap of almost 4 eV semiconducting behavior. We assessed this material's optical response in terms of energy loss function, optical conductivity, and dielectric constant reflecting index, and our findings point to a superior material for use in deep ultraviolet and visible light optoelectronic device applications.

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First Principle Calculation of Structural, Electronic and Optical Properties of Double Perovskite Ba2AlTaO6, for Optoelectronic Device Applications

  • 会议论文

  • 发表日期：

    2025年

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  • Ashiq Ramzan,
  • Mohd Shahid Khan,
  • M. Ajmal Khan

摘要

The optical and structural properties of the Ba2AlTaO6 double perovskite material are studied using the theoretical technique (DFT). This material is thermodynamically stable and possesses a structural framework (Fm-3 m) symmetry, making it a promising material for energy harvesting applications. It also has nonmagnetic cubic phase stability. To determine the electrical and optical properties, the generalized gradient approximation was used, additionally demonstrating in this approximation the broad band gap of almost 4 eV semiconducting behavior. We assessed this material's optical response in terms of energy loss function, optical conductivity, and dielectric constant reflecting index, and our findings point to a superior material for use in deep ultraviolet and visible light optoelectronic device applications.