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<p>Perovskite oxide materials have been in the spotlight recently due to their remarkable mechanical, electrical, optoelectronic, and thermal capabilities. This study has been conducted to investigate the effect of biaxial compressive and tensile strain on the structural, electronic, optical, mechanical, and thermodynamic properties of AcXO<sub>3</sub> (<i>X</i> = Al, Ga) using first-principle-density functional theory (FP-DFT). The electronic band structure of AcAlO<sub>3</sub> shows a direct (Г–Г) bandgap of 4.15&#xa0;eV, whereas the AcGaO<sub>3</sub> shows an indirect bandgap of (R–Г) 3.18&#xa0;eV. The bandgaps decrease when tensile strain is increased. The optical properties of AcXO<sub>3</sub> (<i>X</i> = Al, Ga) show good absorption ability in the Ultra-violate (UV) spectrum range. Furthermore, both structures have thermodynamic and mechanical stability and exhibit antiferromagnetic properties. All these properties make AcXO<sub>3</sub> (<i>X</i> = Al, Ga) applicable for UV devices, including UV sensors, UV LED, UV photodetector, and transparent solar cells.</p> Graphical abstract <p></p>

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Strain-induced tunability of electronic, optical, and mechanical properties of inorganic perovskite oxides AcXO3 (X = Al, Ga): A DFT analysis

  • 期刊论文

  • 发表日期：

    2025年3月31日

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  • Samatun Mim,
  • Md. Rasidul Islam,
  • Md Masud Rana,
  • Jehan Y. Al-Humaidi,
  • Md. Mahfuzul Haque

摘要

Perovskite oxide materials have been in the spotlight recently due to their remarkable mechanical, electrical, optoelectronic, and thermal capabilities. This study has been conducted to investigate the effect of biaxial compressive and tensile strain on the structural, electronic, optical, mechanical, and thermodynamic properties of AcXO3 (X = Al, Ga) using first-principle-density functional theory (FP-DFT). The electronic band structure of AcAlO3 shows a direct (Г–Г) bandgap of 4.15 eV, whereas the AcGaO3 shows an indirect bandgap of (R–Г) 3.18 eV. The bandgaps decrease when tensile strain is increased. The optical properties of AcXO3 (X = Al, Ga) show good absorption ability in the Ultra-violate (UV) spectrum range. Furthermore, both structures have thermodynamic and mechanical stability and exhibit antiferromagnetic properties. All these properties make AcXO3 (X = Al, Ga) applicable for UV devices, including UV sensors, UV LED, UV photodetector, and transparent solar cells.

Graphical abstract