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<p>Halide double perovskites (HDPs) are seen as promising materials for eco-friendly solar cells, light-emitting diodes, and thermoelectric applications, making them a suitable choice for next-generation technology. Here, we systematically investigated the optoelectronic and thermoelectric properties of cubic HDPs A₂AgSbI₆ (A = K, Rb) using density functional theory (DFT) calculations. Structural stability was assessed through tolerance factor calculations, yielding values of 0.80 and 0.81 for A₂AgSbI₆ (A = K, Rb), respectively, alongside formation energies of −&#xa0;1.57&#xa0;eV and − 1.46&#xa0;eV, confirming their thermodynamic stability. The electronic band structure was calculated using the mBJ (modified Becke-Johnson) and spin-orbit coupling (SOC) approaches for both compounds, revealing an indirect band structure with bandgaps of (0.92&#xa0;eV, 0.86&#xa0;eV) for K₂AgSbI₆ and (1.01&#xa0;eV, 0.94&#xa0;eV) for Rb₂AgSbI₆, respectively. Atomic charge density analysis revealed dual bonding characteristics, exhibiting both ionic and covalent bonding. The Seebeck coefficient at a temperature limit of 1000&#xa0;K for both HDPs (A₂AgSbI₆) is 100.6 × 10⁻⁴ (V/K) and 108.4 × 10⁻⁴ (V/K), respectively. The thermoelectric efficiency of A₂AgSbI₆ (A = K, Rb) is calculated as 0.74% and 0.77%, respectively, underscoring their suitability for energy conversion applications. The results demonstrate the broad applicability of these compounds in thermoelectric and optoelectronic devices, highlighting their versatility and promising functional properties for advanced materials research.</p>

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First-Principles Investigation of Narrow Bandgap Halide Double Perovskites A2AgSbI6 (A = K, Rb)

  • 期刊论文

  • 发表日期：

    2025年5月8日

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  • Nabeel Israr,
  • Wasif ur Rehman,
  • Muhammad Awais Jehangir,
  • N. S. Abd EL-Gawaad,
  • Umar Farooq

摘要

Halide double perovskites (HDPs) are seen as promising materials for eco-friendly solar cells, light-emitting diodes, and thermoelectric applications, making them a suitable choice for next-generation technology. Here, we systematically investigated the optoelectronic and thermoelectric properties of cubic HDPs A₂AgSbI₆ (A = K, Rb) using density functional theory (DFT) calculations. Structural stability was assessed through tolerance factor calculations, yielding values of 0.80 and 0.81 for A₂AgSbI₆ (A = K, Rb), respectively, alongside formation energies of − 1.57 eV and − 1.46 eV, confirming their thermodynamic stability. The electronic band structure was calculated using the mBJ (modified Becke-Johnson) and spin-orbit coupling (SOC) approaches for both compounds, revealing an indirect band structure with bandgaps of (0.92 eV, 0.86 eV) for K₂AgSbI₆ and (1.01 eV, 0.94 eV) for Rb₂AgSbI₆, respectively. Atomic charge density analysis revealed dual bonding characteristics, exhibiting both ionic and covalent bonding. The Seebeck coefficient at a temperature limit of 1000 K for both HDPs (A₂AgSbI₆) is 100.6 × 10⁻⁴ (V/K) and 108.4 × 10⁻⁴ (V/K), respectively. The thermoelectric efficiency of A₂AgSbI₆ (A = K, Rb) is calculated as 0.74% and 0.77%, respectively, underscoring their suitability for energy conversion applications. The results demonstrate the broad applicability of these compounds in thermoelectric and optoelectronic devices, highlighting their versatility and promising functional properties for advanced materials research.