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Abstract <p>This study investigates the effects of hydrostatic pressure on the structural, electronic, and elastic properties of the binary compound AlSb and the ternary alloy Al<sub>0.75</sub>In<sub>0.25</sub>Sb using first-principles calculations based on density functional theory (DFT). Furthermore, the bulk modulus and lattice constant were examined to characterize the structure. The lattice constant of AlSb drops from 6.226 to 5.974 Å, while for Al<sub>0.75</sub>In<sub>0.25</sub>Sb it drops from 6.329 to 6.059 Å, indicating that indium addition has a limited effect on the structural response to pressure. Electronic properties are investigated via total and partial density of states (DOS and PDOS) under applied pressures of 0, 2, 4, 6, and 8 GPa. A decrease in AlSb’s bandgap from 1.123 to 1.07&#xa0;eV is observed, whereas Al<sub>0.75</sub>In<sub>0.25</sub>Sb demonstrates an increase from 0.753 to 0.873 eV, highlighting a significant modification of the band structure due to indium incorporation. Elastic moduli are calculated to evaluate mechanical stability under pressure. These findings offer insights into the combined effects of pressure and indium doping on the fundamental properties of AlSb-based materials. The results provide a theoretical foundation for optimizing these compounds in electronic and optoelectronic applications, including solar cells, laser diodes, and sensors.</p>

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Effect of Pressure on the Structural, Electronic, and Elastic Properties of Indium-Doped AlSb Compounds

  • 期刊论文

  • 发表日期：

    2025年10月12日

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  • F. Okbi,
  • R. Moussa,
  • S. Bouzgarrou,
  • F. Faid,
  • S. Lakel

摘要

Abstract

This study investigates the effects of hydrostatic pressure on the structural, electronic, and elastic properties of the binary compound AlSb and the ternary alloy Al0.75In0.25Sb using first-principles calculations based on density functional theory (DFT). Furthermore, the bulk modulus and lattice constant were examined to characterize the structure. The lattice constant of AlSb drops from 6.226 to 5.974 Å, while for Al0.75In0.25Sb it drops from 6.329 to 6.059 Å, indicating that indium addition has a limited effect on the structural response to pressure. Electronic properties are investigated via total and partial density of states (DOS and PDOS) under applied pressures of 0, 2, 4, 6, and 8 GPa. A decrease in AlSb’s bandgap from 1.123 to 1.07 eV is observed, whereas Al0.75In0.25Sb demonstrates an increase from 0.753 to 0.873 eV, highlighting a significant modification of the band structure due to indium incorporation. Elastic moduli are calculated to evaluate mechanical stability under pressure. These findings offer insights into the combined effects of pressure and indium doping on the fundamental properties of AlSb-based materials. The results provide a theoretical foundation for optimizing these compounds in electronic and optoelectronic applications, including solar cells, laser diodes, and sensors.