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<p>This study explores the electronic and optical properties of the kesterite-type chalcogenide materials Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) using the density functional theory (DFT). Our results indicate that these compounds are direct bandgap semiconductors, with bandgap values of 0.51 eV, 0.62 eV, and 0.805 eV for Ag<sub>2</sub>BeSnS<sub>4</sub>, Ag<sub>2</sub>BeSnSe<sub>4</sub>, and Ag<sub>2</sub>BeSnTe<sub>4</sub>, respectively. The dielectric constants are estimated at 10, 11.1, and 11.7, while the effective electron masses are around 0.0081 m₀, suggesting notable electronic interactions. The optical analysis shows strong absorption in the UV–visible range, with peaks in the UV region and refractive indices of 3.17, 3.34, and 3.43 for X = S, Se, and Te, respectively. These results suggest that Ag<sub>2</sub>BeSnX<sub>4</sub> (X = S, Se, and Te) compounds could be promising candidates for photovoltaic and optoelectronic applications. However, further experimental studies are necessary to validate their potential for practical use in energy-related technologies.</p>

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Structural, electronic, and optical studies of chalcogenides kesterite Ag2BeSnX4 (X = S, Se, and Te): insights from the DFT study

  • 期刊论文

  • 发表日期：

    2025年4月16日

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  • Jamal Guerroum,
  • Mohamed Al-Hattab,
  • Younes Chrafih,
  • L.’houcine Moudou,
  • Khalid Rahmani,
  • Youssef Lachtioui,
  • Omar Bajjou

摘要

This study explores the electronic and optical properties of the kesterite-type chalcogenide materials Ag2BeSnX4 (X = S, Se, and Te) using the density functional theory (DFT). Our results indicate that these compounds are direct bandgap semiconductors, with bandgap values of 0.51 eV, 0.62 eV, and 0.805 eV for Ag2BeSnS4, Ag2BeSnSe4, and Ag2BeSnTe4, respectively. The dielectric constants are estimated at 10, 11.1, and 11.7, while the effective electron masses are around 0.0081 m₀, suggesting notable electronic interactions. The optical analysis shows strong absorption in the UV–visible range, with peaks in the UV region and refractive indices of 3.17, 3.34, and 3.43 for X = S, Se, and Te, respectively. These results suggest that Ag2BeSnX4 (X = S, Se, and Te) compounds could be promising candidates for photovoltaic and optoelectronic applications. However, further experimental studies are necessary to validate their potential for practical use in energy-related technologies.