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<p>A first-principles study was conducted to investigate the structural, optoelectronic, and thermoelectric properties of Sc<sub>2</sub>SrX<sub>4</sub> (X = S, Se) chalcogenides in the tetragonal I-42d space group. The ground-state properties were computed using the Tran–Blaha modified Becke–Johnson potential (TB-mBJ) potential. The phonon dispersion and ab initio molecular dynamics (AIMD) study confirmed the dynamic stability of the materials. The formation energy per atom (eV) of the Sc<sub>2</sub>SrS<sub>4</sub> and Sc<sub>2</sub>SrSe<sub>4</sub> materials was found to be −2.12 and −2.51, respectively. The electronic study predicted a direct-bandgap semiconducting nature of the materials. The energy bandgaps of Sc<sub>2</sub>SrS<sub>4</sub> are 1.1&#xa0;eV (Perdew–Burke–Ernzerhof generalized gradient approximation [PBE-GGA]) and 1.5&#xa0;eV (TB-mBJ), and those of Sc<sub>2</sub>SrSe<sub>4</sub> are 0.8&#xa0;eV (PBE-GGA) and 1.2&#xa0;eV (TB-mBJ). The optical parameters were computed in the energy range of 0–14&#xa0;eV. The highest values of ε<sub>1</sub>(ω) and ε<sub>2</sub>(ω) in the visible region of the optical spectrum make the materials attractive candidates for photovoltaic applications. The Seebeck coefficients suggest that Sc<sub>2</sub>SrS<sub>4</sub> displays n-type behavior at low temperatures and p-type at higher temperatures, and Sc<sub>2</sub>SrSe<sub>4</sub> demonstrates n-type semiconducting behavior. Thermoelectric analysis indicates that Sc<sub>2</sub>SrS<sub>4</sub> exhibits higher electrical and electronic thermal conductivity when compared to the Sc<sub>2</sub>SrSe<sub>4</sub> material.</p>

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Ab Initio Study of Dynamically Stable Sc2SrX4 (X = S, Se): Promising Ternary Chalcogenides for Green Energy Harvesting

  • 期刊论文

  • 发表日期：

    2026年1月11日

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  • Ahmad Ali,
  • Abd Ullah,
  • Danyal Khan,
  • Mamoon Ur Rasheed,
  • Tanveer Ahmad,
  • Muhammad Jawad,
  • Imran Shakir

摘要

A first-principles study was conducted to investigate the structural, optoelectronic, and thermoelectric properties of Sc2SrX4 (X = S, Se) chalcogenides in the tetragonal I-42d space group. The ground-state properties were computed using the Tran–Blaha modified Becke–Johnson potential (TB-mBJ) potential. The phonon dispersion and ab initio molecular dynamics (AIMD) study confirmed the dynamic stability of the materials. The formation energy per atom (eV) of the Sc2SrS4 and Sc2SrSe4 materials was found to be −2.12 and −2.51, respectively. The electronic study predicted a direct-bandgap semiconducting nature of the materials. The energy bandgaps of Sc2SrS4 are 1.1 eV (Perdew–Burke–Ernzerhof generalized gradient approximation [PBE-GGA]) and 1.5 eV (TB-mBJ), and those of Sc2SrSe4 are 0.8 eV (PBE-GGA) and 1.2 eV (TB-mBJ). The optical parameters were computed in the energy range of 0–14 eV. The highest values of ε1(ω) and ε2(ω) in the visible region of the optical spectrum make the materials attractive candidates for photovoltaic applications. The Seebeck coefficients suggest that Sc2SrS4 displays n-type behavior at low temperatures and p-type at higher temperatures, and Sc2SrSe4 demonstrates n-type semiconducting behavior. Thermoelectric analysis indicates that Sc2SrS4 exhibits higher electrical and electronic thermal conductivity when compared to the Sc2SrSe4 material.