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<p>This study comprehensively investigates the physical properties of Zinc digallium ternary materials ZnGa<sub>2</sub>X<sub>4</sub> (X = S, Se, Te) with a tetragonal defective chalcopyrite structure. We performed a first-principles calculation within the density functional theory (DFT) framework. We begin with volume optimization as well as determining the structural parameters. Then, the calculated electronic band structure reveals that all three samples are semiconductors exhibiting a direct band gap nature, with corresponding values of 3.51&#xa0;eV, 2.55&#xa0;eV, and 1.76&#xa0;eV for ZnGa<sub>2</sub>S<sub>4</sub>, ZnGa<sub>2</sub>Se<sub>4</sub>, and ZnGa<sub>2</sub>Te<sub>4</sub>, respectively, as determined using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The optical properties were examined across energy intervals up to 14&#xa0;eV, covering infrared, visible, and ultraviolet regions. Our findings show that Zinc digallium telluride (ZnGa<sub>2</sub>Te<sub>4</sub>) shows higher dielectric function, absorption coefficient (I&#xa0;≈&#xa0;10<sup>6</sup>&#xa0;cm<sup>−1</sup>), and refractive index values, suggesting its strong potential for photovoltaic applications. The temperature analysis of the Seebeck and Hall coefficients indicates p-type charge transport in the investigated compounds. At ambient temperature, ZnGa<sub>2</sub>Te<sub>4</sub> exhibited the highest Seebeck coefficient of 242.933&#xa0;μV/K. The figure of merit, along with the significant power factor values and electrical conductivity of ZnGa<sub>2</sub>X<sub>4</sub> materials, highlights their potential for thermoelectric applications, particularly at elevated temperatures. In summary, this study illuminates the essential physical properties of ZnGa<sub>2</sub>X<sub>4</sub> (X = S, Se, Te) compounds, offering valuable insights for advancing research in optoelectronic and thermoelectric materials.</p>

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Comprehensive DFT analysis of structural, optoelectronic, and thermoelectric properties of ZnGa2X4 (X = S, Se, and Te) defect chalcopyrites for energy applications

  • 期刊论文

  • 发表日期：

    2025年5月17日

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  • Merieme Benaadad,
  • Abdelaziz Labrag,
  • Mustapha Bghour,
  • Hassan El-Ouaddi

摘要

This study comprehensively investigates the physical properties of Zinc digallium ternary materials ZnGa2X4 (X = S, Se, Te) with a tetragonal defective chalcopyrite structure. We performed a first-principles calculation within the density functional theory (DFT) framework. We begin with volume optimization as well as determining the structural parameters. Then, the calculated electronic band structure reveals that all three samples are semiconductors exhibiting a direct band gap nature, with corresponding values of 3.51 eV, 2.55 eV, and 1.76 eV for ZnGa2S4, ZnGa2Se4, and ZnGa2Te4, respectively, as determined using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The optical properties were examined across energy intervals up to 14 eV, covering infrared, visible, and ultraviolet regions. Our findings show that Zinc digallium telluride (ZnGa2Te4) shows higher dielectric function, absorption coefficient (I ≈ 106 cm−1), and refractive index values, suggesting its strong potential for photovoltaic applications. The temperature analysis of the Seebeck and Hall coefficients indicates p-type charge transport in the investigated compounds. At ambient temperature, ZnGa2Te4 exhibited the highest Seebeck coefficient of 242.933 μV/K. The figure of merit, along with the significant power factor values and electrical conductivity of ZnGa2X4 materials, highlights their potential for thermoelectric applications, particularly at elevated temperatures. In summary, this study illuminates the essential physical properties of ZnGa2X4 (X = S, Se, Te) compounds, offering valuable insights for advancing research in optoelectronic and thermoelectric materials.