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<p>The growing demand for robust, eco-friendly multifunctional semiconductors in renewable energy applications has motivated this computational investigation. Employing the density functional theory with the modified Becke-Johnson potential, we systematically calculated the structural, optoelectronic and thermoelectric properties of halide double perovskites K₂CuXI₆ (X = Sb, Bi). The results show that K₂CuXI₆ (X = Sb, Bi) possess indirect band gaps of 0.37&#xa0;eV and 0.65&#xa0;eV, respectively. The conduction band minima are mainly composed of Sb-5<i>p</i> and Bi-6<i>p</i> orbitals, while the valence band maxima arise from the hybridization of I-5<i>p</i> and Cu-3<i>d</i> orbitals. This electronic configuration results in elevated dielectric constants and significant absorption of visible light. The thermoelectric analysis reveals that K₂CuXI₆ possesses electrical conductivity of (1.51, 1.95) × 10<sup>18</sup> Ω<sup>−1</sup>&#xa0;m<sup>−1</sup>&#xa0;s<sup>−1</sup>, thermal conductivity (4.0, 4.39) × 10<sup>14</sup> Wm<sup>−1</sup>&#xa0;K<sup>−1</sup>&#xa0;s<sup>−1</sup>, and dimensionless figure of merit of (0.76, 0.78) for X = Sb and Bi, respectively. These findings validate K<sub>2</sub>CuXI<sub>6</sub> as a robust platform for advanced multifunctional electronic applications.</p> Graphical abstract <p></p>

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Optoelectronic and thermoelectric properties of K2CuXI6 (X = Sb, Bi) halide double perovskites: A first-principles study

  • 期刊论文

  • 发表日期：

    2026年5月13日

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  • Muhammad Ali,
  • Muhammad Jamil,
  • Zia Ur Rehman,
  • Babar Ali,
  • Sadia Jameel,
  • Amir Muhammad Afzal,
  • Zijing Lin

摘要

The growing demand for robust, eco-friendly multifunctional semiconductors in renewable energy applications has motivated this computational investigation. Employing the density functional theory with the modified Becke-Johnson potential, we systematically calculated the structural, optoelectronic and thermoelectric properties of halide double perovskites K₂CuXI₆ (X = Sb, Bi). The results show that K₂CuXI₆ (X = Sb, Bi) possess indirect band gaps of 0.37 eV and 0.65 eV, respectively. The conduction band minima are mainly composed of Sb-5p and Bi-6p orbitals, while the valence band maxima arise from the hybridization of I-5p and Cu-3d orbitals. This electronic configuration results in elevated dielectric constants and significant absorption of visible light. The thermoelectric analysis reveals that K₂CuXI₆ possesses electrical conductivity of (1.51, 1.95) × 1018 Ω−1 m−1 s−1, thermal conductivity (4.0, 4.39) × 1014 Wm−1 K−1 s−1, and dimensionless figure of merit of (0.76, 0.78) for X = Sb and Bi, respectively. These findings validate K2CuXI6 as a robust platform for advanced multifunctional electronic applications.

Graphical abstract