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Here in, present study is about the investigation of the structural, electronic and optical properties of BaNaX3 (X = Cl, Br, I) perovskites by using DFT (Density Functional Theory) based WIEN2k code. Density of States (DOS) reveals the distribution of electronic states in a material and availability of energy level for electron occupation. BaNaCl3 materials have the direct band gap of 4.04 eV and the other two compounds BaNaBr3 and BaNaI3 indirect band gap of 3.01 eV and 2.24. Also this study contains the detailed examination of the density of states for the BaNaX3 (X = Cl, Br, I) compounds to unravel the origins of its band structure. Further in this context various optical constant, such as dielectric function, absorption coefficient and refractive index are studied. Finally the results are compared with available prior results, shows a good agreement.

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Comprehensive Analysis of Physical Properties of Barium Based Inorganic Metal Halide [BaNaX3 (X = Cl, Br, I)] Perovskites

  • 会议论文

  • 发表日期：

    2025年

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  • Devender Kumar,
  • Dheeraj Sharma,
  • Amarjeet Singh,
  • Naincy Pandit,
  • Anusha Dubey,
  • Ajay Singh Verma

摘要

Here in, present study is about the investigation of the structural, electronic and optical properties of BaNaX3 (X = Cl, Br, I) perovskites by using DFT (Density Functional Theory) based WIEN2k code. Density of States (DOS) reveals the distribution of electronic states in a material and availability of energy level for electron occupation. BaNaCl3 materials have the direct band gap of 4.04 eV and the other two compounds BaNaBr3 and BaNaI3 indirect band gap of 3.01 eV and 2.24. Also this study contains the detailed examination of the density of states for the BaNaX3 (X = Cl, Br, I) compounds to unravel the origins of its band structure. Further in this context various optical constant, such as dielectric function, absorption coefficient and refractive index are studied. Finally the results are compared with available prior results, shows a good agreement.