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<p>A comparative investigation of Li<sub>2</sub>ScAuZ<sub>6</sub> (Z = Cl or Br, or I) has been performed using density functional theory. The structural arrangement of perovskites has been optimized&#xa0;using the WIEN2k code, which has also been used to calculate diverse properties such as mechanical, electronic, optical, and transport characteristics. Chemical, as well as structural stability, are predicted by determining the formation energy and tolerance factors. The analysis of the elastic parameters has been demonstrated to evaluate mechanical stability, anisotropy, toughness, mechanical strength, and melting temperature. The electronic properties are calculated by employing the Tran-Balaha modified Becke-Johnson (TB-mBJ) potential and semiconductor nature, as well as indirect band gap values of 1.71, 1.56, and 1.25&#xa0;eV have been obtained. The optical properties in the 0–6&#xa0;eV energy band have been investigated, and it was revealed that the incoming photons have been significantly absorbed and transmitted in the visible energy ranges. This ensures that these perovskites are appropriate for use in photovoltaic technologies. These materials have also demonstrated significant figures of merit (ZT), power factors, and electrical conductivity and are effective thermoelectric resources. Finally, these findings would benefit researchers conducting experiments and have revealed the significant potential of these perovskites for energy harvesting applications.</p>

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Structural, Mechanical, Optoelectronic, and Transport Characteristics of Eco-Friendly Double Perovskites Li2ScAuZ6 (Z = Cl or Br or I) For Energy Harvesting: A Density Functional Theory Approach

  • 期刊论文

  • 发表日期：

    2025年11月11日

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  • Naeema Naeem,
  • G. Murtaza,
  • Ahmad Ayyaz,
  • Hind Albalawi,
  • Muhammad Sabbtain Abbas,
  • Imed Boukhris,
  • Hafeez Ur Rehman,
  • Faheem Abbas,
  • Mohd Taukeer Khan

摘要

A comparative investigation of Li2ScAuZ6 (Z = Cl or Br, or I) has been performed using density functional theory. The structural arrangement of perovskites has been optimized using the WIEN2k code, which has also been used to calculate diverse properties such as mechanical, electronic, optical, and transport characteristics. Chemical, as well as structural stability, are predicted by determining the formation energy and tolerance factors. The analysis of the elastic parameters has been demonstrated to evaluate mechanical stability, anisotropy, toughness, mechanical strength, and melting temperature. The electronic properties are calculated by employing the Tran-Balaha modified Becke-Johnson (TB-mBJ) potential and semiconductor nature, as well as indirect band gap values of 1.71, 1.56, and 1.25 eV have been obtained. The optical properties in the 0–6 eV energy band have been investigated, and it was revealed that the incoming photons have been significantly absorbed and transmitted in the visible energy ranges. This ensures that these perovskites are appropriate for use in photovoltaic technologies. These materials have also demonstrated significant figures of merit (ZT), power factors, and electrical conductivity and are effective thermoelectric resources. Finally, these findings would benefit researchers conducting experiments and have revealed the significant potential of these perovskites for energy harvesting applications.