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<p>This study investigates the structural, electronic, and elastic properties of binary BN and ternary B<sub>0.75</sub>Sc<sub>0.25</sub>N alloy under hydrostatic pressure (0–12&#xa0;GPa) using first-principles density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) approximation. The effects of pressure and scandium incorporation on the materials are examined. The lattice constant decreases from 3.625 to 3.587&#xa0;Å for BN and from 3.982 to 3.924&#xa0;Å for B<sub>0.75</sub>Sc<sub>0.25</sub>N, with scandium having minimal impact on the structural response under pressure. The band gap of BN increases from 4.448 to 4.484&#xa0;eV, while B<sub>0.75</sub>Sc<sub>0.25</sub>N band gap decreases from 2.921 to 2.895&#xa0;eV under pressure, with scandium affecting the band structure but not the nature of the band gap. The elastic constants, Young’s modulus (<i>E</i>), shear modulus (<i>G</i>), and Poisson’s ratio (<i>ν</i>), were calculated at different pressures to assess mechanical stability. Scandium significantly influences the mechanical stability of the alloy, modifying its elastic properties. The study offers valuable insights into the effects of pressure and scandium doping on BN and its alloys, paving the way for optimizing them in various electronic and optoelectronic applications, including sensors, laser diodes, and solar cells. It also contributes to the understanding of their mechanical stability, enhancing their potential in material technology and device development.</p>

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Study of structural, electronic, and mechanical properties of Sc-doped BN under pressure

  • 期刊论文

  • 发表日期：

    2025年11月15日

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  • Farid Okbi,
  • Rabah Moussa

摘要

This study investigates the structural, electronic, and elastic properties of binary BN and ternary B0.75Sc0.25N alloy under hydrostatic pressure (0–12 GPa) using first-principles density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) approximation. The effects of pressure and scandium incorporation on the materials are examined. The lattice constant decreases from 3.625 to 3.587 Å for BN and from 3.982 to 3.924 Å for B0.75Sc0.25N, with scandium having minimal impact on the structural response under pressure. The band gap of BN increases from 4.448 to 4.484 eV, while B0.75Sc0.25N band gap decreases from 2.921 to 2.895 eV under pressure, with scandium affecting the band structure but not the nature of the band gap. The elastic constants, Young’s modulus (E), shear modulus (G), and Poisson’s ratio (ν), were calculated at different pressures to assess mechanical stability. Scandium significantly influences the mechanical stability of the alloy, modifying its elastic properties. The study offers valuable insights into the effects of pressure and scandium doping on BN and its alloys, paving the way for optimizing them in various electronic and optoelectronic applications, including sensors, laser diodes, and solar cells. It also contributes to the understanding of their mechanical stability, enhancing their potential in material technology and device development.