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<p>In this study, we present a comprehensive first-principles investigation of chalcopyrite semiconductors with the general formula AuBY<sub>2</sub> and CuBY<sub>2</sub> (Y = Te, Se and S), to evaluate their potential for optoelectronic and photovoltaic applications. Using WIEN2k computational code framed within density functional theory (DFT), the structural, electronic, optical, and thermal properties were examined. Structural optimization performed using the WC-GGA functional, revealed notable differences in lattice parameters and tetragonal distortions between the Au-based and Cu-based compounds. Electronic band structure calculations using the modified Becke–Johnson (mBJ) potential showed that all materials, except CuBTe<sub>2</sub> are direct band gap semiconductors, with band gaps ranging from 0.612 to 2.779 eV. Optical analysis shows strong absorption in the visible and ultraviolet regions, high static refractive indices, and a pronounced anisotropic dielectric response, highlighting the potential of investigated materials for solar cell and photonic applications. The obtained results of thermal properties using the quasi-harmonic Debye model confirmed that all compounds are thermodynamically stable, with Cu-based compounds demonstrating greater structural stability. These findings suggest that AuBY<sub>2</sub> and CuBY<sub>2</sub> chalcopyrites are promising candidates for next-generation sustainable optoelectronic devices, providing both validation of existing data and novel insights for future research.</p>

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Modeling and characterization of AuBY2 and CuBY2 (Y = Te, Se and S) semiconductors by first principles computational techniques

  • 期刊论文

  • 发表日期：

    2025年9月5日

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  • S. Gagui,
  • H. Meradji,
  • S. Ghemid,
  • Muhammad Anjum Javed,
  • Bakhtiar Ul Haq,
  • R. Ahmed

摘要

In this study, we present a comprehensive first-principles investigation of chalcopyrite semiconductors with the general formula AuBY2 and CuBY2 (Y = Te, Se and S), to evaluate their potential for optoelectronic and photovoltaic applications. Using WIEN2k computational code framed within density functional theory (DFT), the structural, electronic, optical, and thermal properties were examined. Structural optimization performed using the WC-GGA functional, revealed notable differences in lattice parameters and tetragonal distortions between the Au-based and Cu-based compounds. Electronic band structure calculations using the modified Becke–Johnson (mBJ) potential showed that all materials, except CuBTe2 are direct band gap semiconductors, with band gaps ranging from 0.612 to 2.779 eV. Optical analysis shows strong absorption in the visible and ultraviolet regions, high static refractive indices, and a pronounced anisotropic dielectric response, highlighting the potential of investigated materials for solar cell and photonic applications. The obtained results of thermal properties using the quasi-harmonic Debye model confirmed that all compounds are thermodynamically stable, with Cu-based compounds demonstrating greater structural stability. These findings suggest that AuBY2 and CuBY2 chalcopyrites are promising candidates for next-generation sustainable optoelectronic devices, providing both validation of existing data and novel insights for future research.