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<p>In this research, we analyzed geometrical, mechanical, optoelectronic and thermoelectric (TE) properties of two halide double perovskites, K<sub>2</sub>InSbI<sub>6</sub> and K<sub>2</sub>InSbF<sub>6</sub>, through first-principles methodologies. Both materials exhibit strong thermodynamic stability, showing non-magnetic states and consistent cubic symmetry, confirmed by geometry evaluations, tolerance factor, and negative enthalpy values. The electronic assessment indicates semiconducting features, with bandgaps at 0.29&#xa0;eV for K<sub>2</sub>InSbI<sub>6</sub> and 2.01&#xa0;eV for K<sub>2</sub>InSbF<sub>6</sub>, mostly resulting from interactions among In and Sb states near the Fermi surface. Optical characteristics reveal high ultraviolet light absorption, with onset edges extending into visible wavelengths. Furthermore, these compounds show very low reflection and excellent optical conductivity, positioning them as strong candidates for optoelectronic applications. TE evaluations indicate notable efficiency, with ZT values nearing 0.55 for K<sub>2</sub>InSbI<sub>6</sub> and approximately 0.9 for K<sub>2</sub>InSbF<sub>6</sub> at ambient temperatures. These results suggest that K<sub>2</sub>InSbI<sub>6</sub> and K<sub>2</sub>InSbF<sub>6</sub> hold potential in optoelectronic and TE uses due to their advantageous stability, adjustable bandgaps, and promising performance.</p>

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Unraveling the Physical Properties of Halide Double Perovskites K2InSb(I, F)6 through First-Principles Investigations

  • 期刊论文

  • 发表日期：

    2025年2月11日

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  • Junaid Akber Shah Gillani,
  • Karrar Hazim Salem,
  • Manar A. Muninir,
  • Zahraa Falah Khudair,
  • Nabil Al-Zaqri,
  • Suhas Ballal,
  • Abhayveer Singh,
  • Nasarullah,
  • Mubashir Nazar,
  • Khair Muhammad,
  • Zainab Sadeq Yousif,
  • Shaymaa Adil Kudhair

摘要

In this research, we analyzed geometrical, mechanical, optoelectronic and thermoelectric (TE) properties of two halide double perovskites, K2InSbI6 and K2InSbF6, through first-principles methodologies. Both materials exhibit strong thermodynamic stability, showing non-magnetic states and consistent cubic symmetry, confirmed by geometry evaluations, tolerance factor, and negative enthalpy values. The electronic assessment indicates semiconducting features, with bandgaps at 0.29 eV for K2InSbI6 and 2.01 eV for K2InSbF6, mostly resulting from interactions among In and Sb states near the Fermi surface. Optical characteristics reveal high ultraviolet light absorption, with onset edges extending into visible wavelengths. Furthermore, these compounds show very low reflection and excellent optical conductivity, positioning them as strong candidates for optoelectronic applications. TE evaluations indicate notable efficiency, with ZT values nearing 0.55 for K2InSbI6 and approximately 0.9 for K2InSbF6 at ambient temperatures. These results suggest that K2InSbI6 and K2InSbF6 hold potential in optoelectronic and TE uses due to their advantageous stability, adjustable bandgaps, and promising performance.