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<p>In this report, we have studied Au-based chalcogenide materials Au<sub>2</sub>Y (Y = S, Se and Te) by using Density Functional theory approach. Structure and optoelectronic characteristics of these chalcogenide systems are calculated and discussed. The optimized structure of Au<sub>2</sub>Y displays real harmonic frequencies. Energy variation among HOMO and LUMO of Au<sub>2</sub>Y materials is observed as 2.434–2.632&#xa0;eV, which indicates that these systems may be suitable for photovoltaic and optoelectronic devices. Ionization energy and electron affinity of these materials fluctuate between 5.926 to 6.453&#xa0;eV and 3.492 to 3.821&#xa0;eV correspondingly. Data reveals that energy variation among HOMO and LUMO, ionization potential, electron affinity, chemical hardness, electronegativity, electrophilicity index, dipole moment, harmonic frequency, as well as level of IR and Raman spectra vary as: Au<sub>2</sub>S &gt; Au<sub>2</sub>Se &gt; Au<sub>2</sub>Te, whereas softness, refractive index and dielectric constant follow inverse order. The calculated HOMO–LUMO and bond length of Au<sub>2</sub>Y agree with the reported experimental and theoretical data.</p>

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Structure, electronic and optical properties of gold based chalcogenide materials Au2Y (Y = S, Se, Te): a DFT study

  • 期刊论文

  • 发表日期：

    2025年9月5日

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  • Shayeri Das,
  • Prabhat Ranjan,
  • Tanmoy Chakraborty

摘要

In this report, we have studied Au-based chalcogenide materials Au2Y (Y = S, Se and Te) by using Density Functional theory approach. Structure and optoelectronic characteristics of these chalcogenide systems are calculated and discussed. The optimized structure of Au2Y displays real harmonic frequencies. Energy variation among HOMO and LUMO of Au2Y materials is observed as 2.434–2.632 eV, which indicates that these systems may be suitable for photovoltaic and optoelectronic devices. Ionization energy and electron affinity of these materials fluctuate between 5.926 to 6.453 eV and 3.492 to 3.821 eV correspondingly. Data reveals that energy variation among HOMO and LUMO, ionization potential, electron affinity, chemical hardness, electronegativity, electrophilicity index, dipole moment, harmonic frequency, as well as level of IR and Raman spectra vary as: Au2S > Au2Se > Au2Te, whereas softness, refractive index and dielectric constant follow inverse order. The calculated HOMO–LUMO and bond length of Au2Y agree with the reported experimental and theoretical data.