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<p>Herein, density functional theory is employed to compute the magnetic, optoelectronic and thermoelectric attributes of K<sub>2</sub>XMoCl<sub>6</sub> (X = Ag, Li) halide double Perovskites. The thermodynamical and geometrical stability of K<sub>2</sub>XMoCl<sub>6</sub> (X = Ag, Li) were ensured by evaluating the enthalpy of formation and tolerance factor. K<sub>2</sub>AgMoCl<sub>6</sub> is magnetic semiconductor with bandgap of 2.25/4.05 eV in the spin-up/down states, and K<sub>2</sub>LiMoCl<sub>6</sub> revealed the bandgap of 2.70/4.98 eV in the spin-up/down orientation, respectively. Spin magnetic moment value for both HDPs is recorded as ~ 3.0 μ<sub>B</sub>, which is also confirmed by spin density plots. Furthermore, both HDPs exhibited high optically conductive and greater optical absorbance behavior in the UV span, suggesting their suitability in optoelectronic usages. Moreover, the thermoelectric efficiency of investigated materials was computed through BoltzTraP code and found that figure of merit exceeded the 0.60 at 800 K. Overall, results revealed the investigated HPDs are suitable for optoelectronic, spintronic and thermoelectric devices.</p>

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Exploring the structural, magnetic, optoelectronic, and transport characteristics of K2XMoCl6 (X = Ag, Li)

  • 期刊论文

  • 发表日期：

    2025年6月20日

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  • Amina Gilani,
  • Muhammad Yaseen,
  • Shatha A. Aldaghfag,
  • Muhammad Zafarullah Kazim,
  • Mudassir Ishfaq,
  • Nasarullah,
  • Imed Boukhris,
  • Imen Kebaili

摘要

Herein, density functional theory is employed to compute the magnetic, optoelectronic and thermoelectric attributes of K2XMoCl6 (X = Ag, Li) halide double Perovskites. The thermodynamical and geometrical stability of K2XMoCl6 (X = Ag, Li) were ensured by evaluating the enthalpy of formation and tolerance factor. K2AgMoCl6 is magnetic semiconductor with bandgap of 2.25/4.05 eV in the spin-up/down states, and K2LiMoCl6 revealed the bandgap of 2.70/4.98 eV in the spin-up/down orientation, respectively. Spin magnetic moment value for both HDPs is recorded as ~ 3.0 μB, which is also confirmed by spin density plots. Furthermore, both HDPs exhibited high optically conductive and greater optical absorbance behavior in the UV span, suggesting their suitability in optoelectronic usages. Moreover, the thermoelectric efficiency of investigated materials was computed through BoltzTraP code and found that figure of merit exceeded the 0.60 at 800 K. Overall, results revealed the investigated HPDs are suitable for optoelectronic, spintronic and thermoelectric devices.