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Abstract <p>This study presents a comprehensive investigation into the effects of alloying and doping on the structural, electronic, optical, and photovoltaic properties of Gallium Phosphide (GaP) by incorporating Yttrium. Employing ab-initio&#xa0;methods within the framework of density functional theory and the modified Becke–Johnson potential, we examine the Y<sub><i>x</i></sub>Ga<sub>1–<i>x</i></sub>P alloys over (0 ≤ <i>x</i> ≤ 1) and a doped configuration at 3.125% Y concentration. Structural analysis reveals a phase transition from a Zinc blende-like structure to a NaCl-like structure beyond 32.6% Y concentration. Electronic band structure calculations indicate a transformation from indirect to direct bandgap behavior at low Y concentrations, with a direct gap of 1.56 eV obtained at 3.125% doping. Alloys with <i>x</i> ≥ 0.5 display metallic characteristics. Optical analyses highlight significant enhancements in dielectric response, absorption coefficient, which is reasonably exceeding for all cases, and refractive index indicates a value below 30% in regard to an energy value of 5 to 8 eV. Photovoltaic efficiency is evaluated through the application of the spectroscopic limited maximum efficiency method, demonstrates a significant rise, going from 5.93% for pure GaP to 19.51% for the doped system. These results imply that Y-doped GaP and Y<sub><i>x</i></sub>Ga<sub>1–<i>x</i></sub>P alloys are interesting options for high-efficiency optoelectronic and solar cell applications, especially as tandem solar cells Y<sub>0.25</sub>Ga<sub>0.75</sub>P/Si and Y<sub>0.25</sub>Ga<sub>0.75</sub>P/GaAs.</p>

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Alloying and Doping Effect on the Structural, Electronic, Optic and Photovoltaic Properties of GaP Semiconductor

  • 期刊论文

  • 发表日期：

    2026年5月1日

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  • F. Saghi,
  • B. Bouhadef,
  • N. Beloufa,
  • M. Ghezali,
  • F. Khelfaoui,
  • H. Achour,
  • R. González-Hernández,
  • A. Bouhemadou,
  • K. Talbi,
  • Y. Cherchab

摘要

Abstract

This study presents a comprehensive investigation into the effects of alloying and doping on the structural, electronic, optical, and photovoltaic properties of Gallium Phosphide (GaP) by incorporating Yttrium. Employing ab-initio methods within the framework of density functional theory and the modified Becke–Johnson potential, we examine the YxGa1–xP alloys over (0 ≤ x ≤ 1) and a doped configuration at 3.125% Y concentration. Structural analysis reveals a phase transition from a Zinc blende-like structure to a NaCl-like structure beyond 32.6% Y concentration. Electronic band structure calculations indicate a transformation from indirect to direct bandgap behavior at low Y concentrations, with a direct gap of 1.56 eV obtained at 3.125% doping. Alloys with x ≥ 0.5 display metallic characteristics. Optical analyses highlight significant enhancements in dielectric response, absorption coefficient, which is reasonably exceeding for all cases, and refractive index indicates a value below 30% in regard to an energy value of 5 to 8 eV. Photovoltaic efficiency is evaluated through the application of the spectroscopic limited maximum efficiency method, demonstrates a significant rise, going from 5.93% for pure GaP to 19.51% for the doped system. These results imply that Y-doped GaP and YxGa1–xP alloys are interesting options for high-efficiency optoelectronic and solar cell applications, especially as tandem solar cells Y0.25Ga0.75P/Si and Y0.25Ga0.75P/GaAs.