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Context <p>III–V semiconductors such as aluminum phosphide (AlP) and boron phosphide (BP) are promising materials for high-power and high-temperature optoelectronic applications due to their wide band gaps, excellent thermal stability, and strong covalent bonding. However, their ternary alloys, particularly Al₁₋ₓBₓP, remain scarcely investigated in terms of their structural, electronic, thermodynamic, and thermal properties. Understanding these characteristics is essential to assess the alloy’s potential for device applications and to establish reliable theoretical data for future experimental validation.</p> Methods <p>The present study employs first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA–PBE) to investigate the structural, electronic, thermodynamic, and thermal properties of zinc-blende AlP, BP, and their ternary alloy Al₁₋ₓBₓP (<i>x</i> = 0.25, 0.50, 0.75). The equilibrium lattice parameters, band structures, density of states (DOS), formation energies, and thermodynamic parameters were systematically analyzed to evaluate alloy stability and temperature-dependent behavior.</p>

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Structural, electronic, thermodynamic, and thermal properties of zinc-blende AlP, BP, and their Al₁₋ₓBₓP ternary alloy

  • 期刊论文

  • 发表日期：

    2025年12月22日

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  • K. Boubendira,
  • A. Saoudi

摘要

Context

III–V semiconductors such as aluminum phosphide (AlP) and boron phosphide (BP) are promising materials for high-power and high-temperature optoelectronic applications due to their wide band gaps, excellent thermal stability, and strong covalent bonding. However, their ternary alloys, particularly Al₁₋ₓBₓP, remain scarcely investigated in terms of their structural, electronic, thermodynamic, and thermal properties. Understanding these characteristics is essential to assess the alloy’s potential for device applications and to establish reliable theoretical data for future experimental validation.

Methods

The present study employs first-principles calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA–PBE) to investigate the structural, electronic, thermodynamic, and thermal properties of zinc-blende AlP, BP, and their ternary alloy Al₁₋ₓBₓP (x = 0.25, 0.50, 0.75). The equilibrium lattice parameters, band structures, density of states (DOS), formation energies, and thermodynamic parameters were systematically analyzed to evaluate alloy stability and temperature-dependent behavior.