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<p>The development of multifunctional materials with tunable properties is vital for next generation technologies in energy, electronics, and photonics. This study presents a first-principles investigation of novel perovskite-type compounds GaSr<i>X</i><sub>3</sub> (<i>X</i> = F, Cl, Br, I, H), analyzing their structural, thermodynamic, elastic, electronic, optical, and vibrational properties. All compounds adopt a cubic Pm-3m structure, with trends influenced by the halogen or hydrogen species. GaSrF<sub>3</sub> exhibits high mechanical rigidity (bulk modulus: 40.33&#xa0;GPa), thermal stability, and a wide bandgap (4.01&#xa0;eV), making it ideal for UV optoelectronics. GaSrI<sub>3</sub> shows the highest thermodynamic stability. All compounds are ductile and structurally resilient. Optical analyses reveal strong absorption and high refractive indices, indicating potential in photonics and photovoltaics. GaSrF<sub>3</sub> also displays robust lattice dynamics, while hydrogen storage evaluations show promising gravimetric (1.89&#xa0;wt.%) and volumetric (51.04&#xa0;g/L) capacities. These results highlight GaSr<i>X</i><sub>3</sub> as versatile materials for sustainable energy, optoelectronics, and hydrogen storage applications.</p>

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A Comprehensive Analysis of the Structural, Electronic, Mechanical, Optical, and Thermophysical Properties of GaSrX3 (X = F, Cl, Br, I, and H): DFT Investigation for Energy Applications

  • 期刊论文

  • 发表日期：

    2026年2月16日

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  • Soukaina Bouhmaidi,
  • Khidhir Alhameedi,
  • Heider A. Abdulhussein,
  • Asif Hosen,
  • Md. Borhan Uddin,
  • Waqed H. Hassan,
  • Larbi Setti

摘要

The development of multifunctional materials with tunable properties is vital for next generation technologies in energy, electronics, and photonics. This study presents a first-principles investigation of novel perovskite-type compounds GaSrX3 (X = F, Cl, Br, I, H), analyzing their structural, thermodynamic, elastic, electronic, optical, and vibrational properties. All compounds adopt a cubic Pm-3m structure, with trends influenced by the halogen or hydrogen species. GaSrF3 exhibits high mechanical rigidity (bulk modulus: 40.33 GPa), thermal stability, and a wide bandgap (4.01 eV), making it ideal for UV optoelectronics. GaSrI3 shows the highest thermodynamic stability. All compounds are ductile and structurally resilient. Optical analyses reveal strong absorption and high refractive indices, indicating potential in photonics and photovoltaics. GaSrF3 also displays robust lattice dynamics, while hydrogen storage evaluations show promising gravimetric (1.89 wt.%) and volumetric (51.04 g/L) capacities. These results highlight GaSrX3 as versatile materials for sustainable energy, optoelectronics, and hydrogen storage applications.