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<p>Halide perovskites have revolutionized renewable energy technologies due to their remarkable optoelectronic properties, including tunable band gaps and high absorption coefficients. However, concerns about lead (Pb) toxicity have driven interest in developing lead-free inorganic alternatives, offering more sustainable and environmentally friendly solutions. This study examines the stability, structural, electronic, optical, and thermoelectric properties of <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\text{AZnX}_{3}\)</EquationSource> </InlineEquation> halide perovskites (A = K, Rb; X = Cl, Br) using density functional theory (DFT) and semi-classical Boltzmann transport theory. The results show thermodynamic and dynamic stability, with indirect (R–<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\Gamma \)</EquationSource> </InlineEquation>) band gaps and high absorption coefficients in the visible spectrum, making them suitable for solar cell applications. Electronic band structure computations employing the exchange-correlation functionals PBE and HSE06, The computed bandgap values range from 0.41 to 1.21 and 1.20 to 2.79&#xa0;eV for PBE and HSE06, respectively. The thermoelectric properties reveal promising Seebeck coefficients, excellent electrical conductivity, and minimal electronic thermal conductivity for <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(\text{KZnCl}_{3}\)</EquationSource> </InlineEquation> and <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(\text{RbZnCl}_{3}\)</EquationSource> </InlineEquation>, indicating potential for thermoelectric devices. These findings suggest that <InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(\text{AZnX}_{3}\)</EquationSource> </InlineEquation> halide perovskites are promising candidates for renewable energy applications, particularly in solar cells and thermoelectric devices.</p>

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Theoretical Insights into the Stability, Electronic, Optical, and Thermoelectric Properties of Inorganic Lead-Free \(\text{AZnX}_{3}\) (A = K, Rb; X = Cl, Br) Halides Perovskites for Solar Cell Applications

  • 期刊论文

  • 发表日期：

    2025年6月20日

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  • M. Archi,
  • J. Islah,
  • E. Darkaoui,
  • A. Abbassi,
  • S. Taj,
  • O. Bajjou,
  • H. Ez-Zahraouy,
  • K. Rahmani,
  • B. Manaut,
  • B. Elhadadi

摘要

Halide perovskites have revolutionized renewable energy technologies due to their remarkable optoelectronic properties, including tunable band gaps and high absorption coefficients. However, concerns about lead (Pb) toxicity have driven interest in developing lead-free inorganic alternatives, offering more sustainable and environmentally friendly solutions. This study examines the stability, structural, electronic, optical, and thermoelectric properties of \(\text{AZnX}_{3}\) halide perovskites (A = K, Rb; X = Cl, Br) using density functional theory (DFT) and semi-classical Boltzmann transport theory. The results show thermodynamic and dynamic stability, with indirect (R– \(\Gamma \) ) band gaps and high absorption coefficients in the visible spectrum, making them suitable for solar cell applications. Electronic band structure computations employing the exchange-correlation functionals PBE and HSE06, The computed bandgap values range from 0.41 to 1.21 and 1.20 to 2.79 eV for PBE and HSE06, respectively. The thermoelectric properties reveal promising Seebeck coefficients, excellent electrical conductivity, and minimal electronic thermal conductivity for \(\text{KZnCl}_{3}\) and \(\text{RbZnCl}_{3}\) , indicating potential for thermoelectric devices. These findings suggest that \(\text{AZnX}_{3}\) halide perovskites are promising candidates for renewable energy applications, particularly in solar cells and thermoelectric devices.