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<p>In the current study, the sodium- based halide perovskite material NaMgBr<sub>3</sub> was investigated for its optical, electronic and thermodynamic performances via full potential augmented plane wave approach in the framework of Density Functional Theory. The generalized gradient approximation in the outline of Perdew, Burke and Ernzerhof (PBE) potential has been utilized for the exchange potential. The stability of the structure is determined by estimating the overall energy in cubic <i>Pm-3m</i> (221) space group. The optimized lattice parameter is calculated to be 5.316 Å. The band structure depicts indirect wide band gap of 2.911&#xa0;eV signifying suitability for photovoltaic applications. In order to investigate the material’s potential in the optoelectronic devices, the optical characteristics such as static dielectric constant (at photon frequency) is estimated to 3.2, refractive index to 1.76. Further, optical conductivity (completely zero till 3&#xa0;eV) and absorption coefficient are also examined. The thermodynamic properties of NaMgBr<sub>3</sub> at temperature (0-1200 <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\:K\)</EquationSource> </InlineEquation>) and pressures (0–10 GPa) are furthermore discussed. The examined material is found useful for optoelectronic and thermal resistant devices.</p>

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Navigating the Optoelectronic and Thermodynamic Performances of NaMgBr3 Halide Perovskite

  • 期刊论文

  • 发表日期：

    2026年1月19日

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  • Kasak Bhat,
  • V. Ravathi,
  • Vipul Srivastava

摘要

In the current study, the sodium- based halide perovskite material NaMgBr3 was investigated for its optical, electronic and thermodynamic performances via full potential augmented plane wave approach in the framework of Density Functional Theory. The generalized gradient approximation in the outline of Perdew, Burke and Ernzerhof (PBE) potential has been utilized for the exchange potential. The stability of the structure is determined by estimating the overall energy in cubic Pm-3m (221) space group. The optimized lattice parameter is calculated to be 5.316 Å. The band structure depicts indirect wide band gap of 2.911 eV signifying suitability for photovoltaic applications. In order to investigate the material’s potential in the optoelectronic devices, the optical characteristics such as static dielectric constant (at photon frequency) is estimated to 3.2, refractive index to 1.76. Further, optical conductivity (completely zero till 3 eV) and absorption coefficient are also examined. The thermodynamic properties of NaMgBr3 at temperature (0-1200 \(\:K\) ) and pressures (0–10 GPa) are furthermore discussed. The examined material is found useful for optoelectronic and thermal resistant devices.