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<p>Lead-free halide perovskites are being extensively studied as an alternative to Pb-based materials, with much of their compositional space still unexplored in spite of promising structural and electronic properties. Of these, KHgX<sub>3</sub> (X = F, Cl) represents the unexplored members of the ABX<sub>3</sub> family, bearing structural feasibility and possible stability that should be examined in-depth. In this work, we use density functional theory with GGA-PBE and TB-mBJ exchange–correlation functionals to explore the structural, elastic, and optoelectronic properties of KHgF<sub>3</sub> and KHgCl<sub>3</sub>. Our results show that the studied compounds are dynamically, mechanically, and structurally stable with calculated tolerance factors of ~ 0.80–0.82, validating perovskite formability. The electronic band profile shows tunable bandgaps (∼3.21&#xa0;eV for KHgF<sub>3</sub> and ∼1.11&#xa0;eV for KHgCl<sub>3</sub>), whereas the spin-polarized computations unveil their antiferromagnetic nature. Optical spectra exhibit strong UV absorption and high optical conductivity, signifying promise in anti-reflective coatings and UV optoelectronic applications. These observations not only expand the chemical space of lead-free halide perovskites but also offer predictive insights that can guide the design of efficient materials for device development.</p>

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First-principles insights into the structural, elastic, electronic, and optical properties of KHgX3 (X = F, Cl) novel halide perovskites

  • 期刊论文

  • 发表日期：

    2025年11月25日

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  • Saeed Ullah,
  • M. D. Alshahrani,
  • Salma Alshehri,
  • Vineet Tirth,
  • Ali Algahtani,
  • Wafa Mohammed Almalki,
  • Nasir Rahman,
  • Kamran Yousafzai,
  • Tajmal Khan,
  • Naeem Ullah,
  • Mudasser Husain,
  • Essam A. Al-Ammar,
  • Hamza Rekab-Djabri

摘要

Lead-free halide perovskites are being extensively studied as an alternative to Pb-based materials, with much of their compositional space still unexplored in spite of promising structural and electronic properties. Of these, KHgX3 (X = F, Cl) represents the unexplored members of the ABX3 family, bearing structural feasibility and possible stability that should be examined in-depth. In this work, we use density functional theory with GGA-PBE and TB-mBJ exchange–correlation functionals to explore the structural, elastic, and optoelectronic properties of KHgF3 and KHgCl3. Our results show that the studied compounds are dynamically, mechanically, and structurally stable with calculated tolerance factors of ~ 0.80–0.82, validating perovskite formability. The electronic band profile shows tunable bandgaps (∼3.21 eV for KHgF3 and ∼1.11 eV for KHgCl3), whereas the spin-polarized computations unveil their antiferromagnetic nature. Optical spectra exhibit strong UV absorption and high optical conductivity, signifying promise in anti-reflective coatings and UV optoelectronic applications. These observations not only expand the chemical space of lead-free halide perovskites but also offer predictive insights that can guide the design of efficient materials for device development.