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<p>The First-principles method was employed to simulate the various properties of K<sub>2</sub>AMoI<sub>6</sub> (A = Rb, Na), including geometric, phonon, magnetic, optoelectronic, and thermoelectric (TE) characteristics. For stability, the tolerance factors (τ) and formation enthalpy for both K<sub>2</sub>RbMoI<sub>6</sub> and K<sub>2</sub>NaMoI<sub>6</sub> were calculated. Negative values of formation enthalpy in this study specify thermal stability in the cubic phase for both materials. The results reveal the semiconductor nature of both K<sub>2</sub>RbMoI<sub>6</sub> and K<sub>2</sub>NaMoI<sub>6</sub> with direct bandgaps (<i>E</i><sub>g</sub>) of 2.38 eV and 2.78 eV for respective spin-up and down channels of K<sub>2</sub>NaMoI<sub>6</sub>. Also, K<sub>2</sub>NaMoI<sub>6</sub> exhibited an <i>E</i><sub>g</sub> of 1.91 eV and 2.68 eV for respective spin-up and spin-down configurations. Additionally, the optical absorbance slightly shifts from the visible to the UV region when we substitute Na in place of Rb in the halides. The figure of merit (ZT) at 800 K is 0.77 for K<sub>2</sub>RbMoI<sub>6</sub> and 0.74 for K<sub>2</sub>NaMoI<sub>6</sub>, indicating that both perovskites are well-suited for TE devices.</p> Graphical Abstract <p></p>

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A first-principles investigation of K2AMoI6 (A = Rb, Na) halide double perovskites for sustainable energy applications

  • 期刊论文

  • 发表日期：

    2025年2月4日

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  • Nasarullah,
  • Mubashir Nazar,
  • Muhammad Sajid,
  • Muhammad Hamza,
  • Gamil A. A. M. Al-Hazmi,
  • Yazen M. Alawaideh

摘要

The First-principles method was employed to simulate the various properties of K2AMoI6 (A = Rb, Na), including geometric, phonon, magnetic, optoelectronic, and thermoelectric (TE) characteristics. For stability, the tolerance factors (τ) and formation enthalpy for both K2RbMoI6 and K2NaMoI6 were calculated. Negative values of formation enthalpy in this study specify thermal stability in the cubic phase for both materials. The results reveal the semiconductor nature of both K2RbMoI6 and K2NaMoI6 with direct bandgaps (Eg) of 2.38 eV and 2.78 eV for respective spin-up and down channels of K2NaMoI6. Also, K2NaMoI6 exhibited an Eg of 1.91 eV and 2.68 eV for respective spin-up and spin-down configurations. Additionally, the optical absorbance slightly shifts from the visible to the UV region when we substitute Na in place of Rb in the halides. The figure of merit (ZT) at 800 K is 0.77 for K2RbMoI6 and 0.74 for K2NaMoI6, indicating that both perovskites are well-suited for TE devices.

Graphical Abstract