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<p>Owing to their distinctive properties, the inorganic double halide perovskites have emerged as highly promising materials for a wide range of applications, particularly in photovoltaics and optoelectronics. In the present study, we used the full-potential linearized augmented plane wave method, as implemented in the Wien2k package, to examine the structural, elastic, electronic, and optical properties of lead-free double halide perovskites Cs<sub>2</sub>YCuQ<sub>6</sub> (Q = F, Cl). The structural stability and formability of the studied materials were assessed via calculations of the tolerance factor and formation energy analysis, while their mechanical stability was confirmed using the Born stability criteria. The Electronic band-structure calculations performed with the modified Becke-Johnson (mBJ) potential revealed that Cs<sub>2</sub>YCuF<sub>6</sub> and Cs<sub>2</sub>YCuCl<sub>6</sub> have indirect bandgaps of 2.91&#xa0;eV and 2.65&#xa0;eV, respectively, confirming their semiconducting behavior. Furthermore, analysis of the optical properties highlights their potential for high-performance optoelectronic applications. These findings suggest that Cs<sub>2</sub>YCuQ<sub>6</sub> (Q = F, Cl) perovskites are well suited for next-generation optoelectronic devices.</p>

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Unveiling the potential of Cs2YCuQ6 (Q = F, Cl) double halide perovskites for next-generation optoelectronics and energy applications: a DFT study

  • 期刊论文

  • 发表日期：

    2026年4月10日

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  • Saeed Ullah,
  • Salman Khan,
  • Murtaza Shahab,
  • Salma Alshehri,
  • Wafa S. Aljuaid,
  • Saleha Qissi,
  • Vineet Tirth,
  • Ali Algahtani,
  • Javed Iqbal,
  • Q. Humayun,
  • Hamza Rekab-Djabri

摘要

Owing to their distinctive properties, the inorganic double halide perovskites have emerged as highly promising materials for a wide range of applications, particularly in photovoltaics and optoelectronics. In the present study, we used the full-potential linearized augmented plane wave method, as implemented in the Wien2k package, to examine the structural, elastic, electronic, and optical properties of lead-free double halide perovskites Cs2YCuQ6 (Q = F, Cl). The structural stability and formability of the studied materials were assessed via calculations of the tolerance factor and formation energy analysis, while their mechanical stability was confirmed using the Born stability criteria. The Electronic band-structure calculations performed with the modified Becke-Johnson (mBJ) potential revealed that Cs2YCuF6 and Cs2YCuCl6 have indirect bandgaps of 2.91 eV and 2.65 eV, respectively, confirming their semiconducting behavior. Furthermore, analysis of the optical properties highlights their potential for high-performance optoelectronic applications. These findings suggest that Cs2YCuQ6 (Q = F, Cl) perovskites are well suited for next-generation optoelectronic devices.