Scholarlink

<p>The physical properties of halide double-perovskites (HDPs) Cs<sub>2</sub>KMoX<sub>6</sub> (X = Cl, I) were investigated based on density functional theory (DFT). The Perdew, Burke, and Ernzerhof generalized-gradient approximation (PBE-GGA) and modified Becke-Johnson (mBJ) potential were applied in the study. The enthalpy of formation (ΔH) was computed to be − 0.637&#xa0;eV for Cs<sub>2</sub>KMoCl<sub>6</sub> and − 1.57&#xa0;eV for Cs<sub>2</sub>KMoI<sub>6</sub>, confirming the stability of Cs<sub>2</sub>KMoX<sub>6</sub> (X = Cl, I) with negative values. The ferromagnetic (FM) properties were confirmed by observing whole number values of the total magnetic moment (µ<sub>B</sub>), measuring 2.99 µ<sub>B</sub> for Cs<sub>2</sub>KMoCl<sub>6</sub> and 3.00 µ<sub>B</sub> for Cs<sub>2</sub>KMoI<sub>6</sub>. Cs<sub>2</sub>KMoCl<sub>6</sub> exhibits a direct band gap of 4.85&#xa0;eV (down spin) and 3.16&#xa0;eV (up spin), while Cs<sub>2</sub>KMoI<sub>6</sub> shows 2.66&#xa0;eV (down spin) and 2.19&#xa0;eV (up spin), confirming their semiconductor characteristics. Optical features revealed the UV absorption in both perovskites, with energy values of 9.69&#xa0;eV for Cs<sub>2</sub>KMoCl<sub>6</sub> and 10&#xa0;eV for Cs<sub>2</sub>KMoI<sub>6</sub>. Both Cs<sub>2</sub>KMoCl<sub>6</sub> and Cs<sub>2</sub>KMoI<sub>6</sub> satisfy the Born stability criteria, indicating their mechanical stability and suitability for practical applications. Additionally, thermoelectric features were evaluated utilizing the BoltzTraP code. The largest Seebeck coefficient value is 1.81 × 10<sup>4</sup> µV/K at 300&#xa0;K for Cs<sub>2</sub>KMoCl<sub>6</sub> and 1.84 × 10<sup>4</sup> µV/K at 300&#xa0;K for Cs<sub>2</sub>KMoI<sub>6</sub>. Findings suggest that both Cs<sub>2</sub>KMoX<sub>6</sub> (X = Cl, I) exhibit promising potential for usages in thermoelectricity, optics, and data storage.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Unlocking Stability and Efficiency in Double Inorganic Halide Perovskite Cs2KMoX6 (X = Cl, I) Materials Through First Principles Study

  • 期刊论文

  • 发表日期：

    2025年2月20日

查看全文
  • Masoofa Akhtar,
  • Mubashar Nazar,
  • Muhammad Sajid,
  • Nasarullah,
  • Gamil A. A. M. Al-Hazmi,
  • Khamael M. Abualnaja,
  • Muhammad Faizan,
  • Basit Qayyum,
  • Yazen M. Alawaideh

摘要

The physical properties of halide double-perovskites (HDPs) Cs2KMoX6 (X = Cl, I) were investigated based on density functional theory (DFT). The Perdew, Burke, and Ernzerhof generalized-gradient approximation (PBE-GGA) and modified Becke-Johnson (mBJ) potential were applied in the study. The enthalpy of formation (ΔH) was computed to be − 0.637 eV for Cs2KMoCl6 and − 1.57 eV for Cs2KMoI6, confirming the stability of Cs2KMoX6 (X = Cl, I) with negative values. The ferromagnetic (FM) properties were confirmed by observing whole number values of the total magnetic moment (µB), measuring 2.99 µB for Cs2KMoCl6 and 3.00 µB for Cs2KMoI6. Cs2KMoCl6 exhibits a direct band gap of 4.85 eV (down spin) and 3.16 eV (up spin), while Cs2KMoI6 shows 2.66 eV (down spin) and 2.19 eV (up spin), confirming their semiconductor characteristics. Optical features revealed the UV absorption in both perovskites, with energy values of 9.69 eV for Cs2KMoCl6 and 10 eV for Cs2KMoI6. Both Cs2KMoCl6 and Cs2KMoI6 satisfy the Born stability criteria, indicating their mechanical stability and suitability for practical applications. Additionally, thermoelectric features were evaluated utilizing the BoltzTraP code. The largest Seebeck coefficient value is 1.81 × 104 µV/K at 300 K for Cs2KMoCl6 and 1.84 × 104 µV/K at 300 K for Cs2KMoI6. Findings suggest that both Cs2KMoX6 (X = Cl, I) exhibit promising potential for usages in thermoelectricity, optics, and data storage.