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<p>In this study, the structural, electronic, and optical properties of high-purity Sc<sub>x</sub>In<sub>1−x</sub>P alloys (with x = 0–1) have been investigated using first-principles density functional theory (DFT) calculations. The lattice parameter decreases from 5.9748 Å (InP) to 5.9518 Å (ScP), while the bulk modulus increases from 58.87 GPa to 64.69 GPa with increasing Sc concentration. Electronic band structure calculations using the TB-mBJ potential reveal a direct bandgap for all compositions, ranging from 1.26&#xa0;eV (InP) to 2.21&#xa0;eV (ScP), with ternary alloys showing intermediate gaps from 1.54&#xa0;eV to 2.06&#xa0;eV. Furthermore, we calculated the optical properties of these semiconductor alloys, including the dielectric function, absorption coefficient, optical reflectivity, refractive index, and extinction coefficient. These results show high absorption in the ultraviolet range (7.17–10.30&#xa0;eV), maximum reflectivity between 46 and 60%, and static refractive indices n(0) from 2.756 to 2.904. These quantitative insights indicate that Sc<sub>x</sub>In<sub>1−x</sub>P alloys are promising candidates for optoelectronic devices across the visible and ultraviolet spectrum.</p>

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DFT insights on physical properties of ScxIn1−xP alloys : a promising material for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年6月19日

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  • Bekheira Samir,
  • Beloufa Nabil,
  • Otmane Cherif Abdelillah,
  • Hachemaoui Anouar,
  • Azzouz-Rached Ahmed,
  • Kebaili Aboubakr Seddik

摘要

In this study, the structural, electronic, and optical properties of high-purity ScxIn1−xP alloys (with x = 0–1) have been investigated using first-principles density functional theory (DFT) calculations. The lattice parameter decreases from 5.9748 Å (InP) to 5.9518 Å (ScP), while the bulk modulus increases from 58.87 GPa to 64.69 GPa with increasing Sc concentration. Electronic band structure calculations using the TB-mBJ potential reveal a direct bandgap for all compositions, ranging from 1.26 eV (InP) to 2.21 eV (ScP), with ternary alloys showing intermediate gaps from 1.54 eV to 2.06 eV. Furthermore, we calculated the optical properties of these semiconductor alloys, including the dielectric function, absorption coefficient, optical reflectivity, refractive index, and extinction coefficient. These results show high absorption in the ultraviolet range (7.17–10.30 eV), maximum reflectivity between 46 and 60%, and static refractive indices n(0) from 2.756 to 2.904. These quantitative insights indicate that ScxIn1−xP alloys are promising candidates for optoelectronic devices across the visible and ultraviolet spectrum.