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<p>Double-perovskite halides meet the criteria for addressing energy shortage issues and may serve as effective compounds for green energy generation. This study used density functional theory simulations to examine the photovoltaic and transport&#xa0;response&#xa0;of Na<sub>2</sub>ScAu(Cl/Br/I)<sub>6</sub> for sustainable&#xa0;technologies. The examined halides exhibit phase, thermal, and dynamic stability in the cubic geometry, evidenced by the calculated&#xa0;tolerance factor, formation energy, and AIMD simulation, respectively. The band gap (E<sub>g</sub>) estimations&#xa0;have been conducted, indicating that&#xa0;Na<sub>2</sub>ScAuCl<sub>6</sub> (E<sub>g</sub> = 1.68&#xa0;eV), Na<sub>2</sub>ScAuBr<sub>6</sub> (E<sub>g</sub> = 1.57&#xa0;eV), and Na<sub>2</sub>ScAuI<sub>6</sub> (E<sub>g</sub> = 1.33&#xa0;eV), which showed semiconductor properties. This appropriate electronic band gap significantly absorbs visible and ultraviolet light. The optical properties demonstrate notable visible light absorption,&#xa0;considerable conductivity, and minimal reflection, confirming their capability for utilization in solar cells. Transport characteristics were evaluated in relation to chemical potential and temperature. The&#xa0;values for the Seebeck coefficient are observed to be &gt; 200&#xa0;μV/K at 300&#xa0;K, exhibiting p-type characteristics. The figure of merit (ZT) for Na<sub>2</sub>ScAuCl<sub>6</sub>, Na<sub>2</sub>ScAuBr<sub>6</sub>, and Na<sub>2</sub>ScAuI<sub>6</sub> are approached at room temperature at 0.76, 0.78, and 0.80, respectively. Hence, the present theoretical investigation indicates that Na<sub>2</sub>ScAu(Cl/Br/I)<sub>6</sub> halides are strong candidates for applications in solar cells and thermoelectric devices. Furthermore, our results may facilitate prospective experimental investigations to evaluate these materials for energy applications.</p>

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Unveiling theoretical findings on optoelectronic and transport characteristics of Na2ScAu(Cl/Br/I)6 for energy conversion applications

  • 期刊论文

  • 发表日期：

    2025年6月6日

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  • Ahmad Ayyaz,
  • Noura Dawas Alkhaldi,
  • Saqlain A. Dar,
  • Syed Kashif Ali,
  • Q. Mahmood,
  • M. S. Al-Buriahi,
  • Imed Boukhris,
  • Murefah Mana Al-Anazy

摘要

Double-perovskite halides meet the criteria for addressing energy shortage issues and may serve as effective compounds for green energy generation. This study used density functional theory simulations to examine the photovoltaic and transport response of Na2ScAu(Cl/Br/I)6 for sustainable technologies. The examined halides exhibit phase, thermal, and dynamic stability in the cubic geometry, evidenced by the calculated tolerance factor, formation energy, and AIMD simulation, respectively. The band gap (Eg) estimations have been conducted, indicating that Na2ScAuCl6 (Eg = 1.68 eV), Na2ScAuBr6 (Eg = 1.57 eV), and Na2ScAuI6 (Eg = 1.33 eV), which showed semiconductor properties. This appropriate electronic band gap significantly absorbs visible and ultraviolet light. The optical properties demonstrate notable visible light absorption, considerable conductivity, and minimal reflection, confirming their capability for utilization in solar cells. Transport characteristics were evaluated in relation to chemical potential and temperature. The values for the Seebeck coefficient are observed to be > 200 μV/K at 300 K, exhibiting p-type characteristics. The figure of merit (ZT) for Na2ScAuCl6, Na2ScAuBr6, and Na2ScAuI6 are approached at room temperature at 0.76, 0.78, and 0.80, respectively. Hence, the present theoretical investigation indicates that Na2ScAu(Cl/Br/I)6 halides are strong candidates for applications in solar cells and thermoelectric devices. Furthermore, our results may facilitate prospective experimental investigations to evaluate these materials for energy applications.