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<p>In this research, we performed an in-depth analysis of the physical characteristics of the halide double perovskites (HDPs) X<sub>2</sub>NaCrCl<sub>6</sub> (where X=K and Rb) utilizing a first-principles method that incorporates the modified Becke-Johnson potential (mBJ). Different stability parameters, including tolerance and octahedral factors, were computed to evaluate structural stability, whereas negative formation enthalpy (ΔH) values affirmed thermodynamic stability. The Born stability criteria were employed to confirm mechanical stability. K<sub>2</sub>NaCrCl<sub>6</sub> and Rb<sub>2</sub>NaCrCl<sub>6</sub> are direct band gap semiconductors exhibiting spin-dependent asymmetric band structures. Rb<sub>2</sub>NaCrCl<sub>6</sub> shows band gaps of 1.47&#xa0;eV (spin-up) and 3.12&#xa0;eV (spin-down), whereas K<sub>2</sub>NaCrCl<sub>6</sub> presents band gaps of 1.58&#xa0;eV (spin-up) and 3.40&#xa0;eV (spin-down). Calculated optical parameters, featuring low static reflection rates (0.07) and significant absorption throughout the visible to ultraviolet range, indicate that both HDPs are suitable prospects for visible-light photovoltaic uses. Elevated positive Seebeck coefficients suggest these materials are p-type semiconductors, while ZT values of 0.998 and 0.997 for K<sub>2</sub>NaCrCl<sub>6</sub> and Rb<sub>2</sub>NaCrCl<sub>6</sub>, respectively, indicate close to optimal thermoelectric performance. These materials show significant promise for advanced technological uses like solar panels, thermoelectric generators, and optical filters.</p>

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A comprehensive DFT analysis of structural, thermoelectric, optoelectronic, and magnetic properties of X2NaCrCl6 (X=K, Rb) halide perovskites

  • 期刊论文

  • 发表日期：

    2025年9月16日

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  • Jahangir Abbas,
  • Yong Xu,
  • Kiran Riaz,
  • Asima Aziz,
  • Afaf Khadr Alqorashi,
  • Muhammad Faizan

摘要

In this research, we performed an in-depth analysis of the physical characteristics of the halide double perovskites (HDPs) X2NaCrCl6 (where X=K and Rb) utilizing a first-principles method that incorporates the modified Becke-Johnson potential (mBJ). Different stability parameters, including tolerance and octahedral factors, were computed to evaluate structural stability, whereas negative formation enthalpy (ΔH) values affirmed thermodynamic stability. The Born stability criteria were employed to confirm mechanical stability. K2NaCrCl6 and Rb2NaCrCl6 are direct band gap semiconductors exhibiting spin-dependent asymmetric band structures. Rb2NaCrCl6 shows band gaps of 1.47 eV (spin-up) and 3.12 eV (spin-down), whereas K2NaCrCl6 presents band gaps of 1.58 eV (spin-up) and 3.40 eV (spin-down). Calculated optical parameters, featuring low static reflection rates (0.07) and significant absorption throughout the visible to ultraviolet range, indicate that both HDPs are suitable prospects for visible-light photovoltaic uses. Elevated positive Seebeck coefficients suggest these materials are p-type semiconductors, while ZT values of 0.998 and 0.997 for K2NaCrCl6 and Rb2NaCrCl6, respectively, indicate close to optimal thermoelectric performance. These materials show significant promise for advanced technological uses like solar panels, thermoelectric generators, and optical filters.