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<p>Halide perovskites have been getting much attention because of their impressive power conversion ability, allowing them to pursue entirely inorganic lead-free perovskites to achieve better solar performance without lead toxicity. The Physical properties of Cs<sub>2</sub>XInCl<sub>6</sub> have been carried out using DFT-based calculations verified the stability with formation energy of -3.9&#xa0;eV for Cs<sub>2</sub>SnInCl<sub>6</sub> and − 1.8&#xa0;eV for Cs<sub>2</sub>BiInCl<sub>6</sub>,respectively. The phonon dispersion analysis verifies the dynamical stability of systems by fundamental modes in the phonon spectrum. The band gap of the investigated material was tuned for use in renewable energy devices from 2.7&#xa0;eV to 1.8&#xa0;eV by applying modified Becke Jhonson (mBJ) and Spin orbit coupling (SOC) due to strongly correlated electrons system. The optical characteristics have been studied for optoelectronic purposes, including optical loss factor, optical conductivity, absorption, refraction, and dielectric constant. The ductility is demonstrated by high bulk-to-shear modulus ratios and positive Cauchy pressures of fracture toughness, demonstrating that Bi-based materials provide more resistance to crack propagation, indicating that it is appropriate for mechanically demanding applications. Thermoelectric computations show high Seebeck coefficients of 3.1 µV/K, power factors of 4 to 12.0&#xa0;m.W/mK<sup>2</sup>s, and figure-of-merit (ZT) (0.8) at temperatures (600&#xa0;K). These properties indicate that both compounds are encouraging for thermoelectric and in UV/visible optoelectronic devices.</p>

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Lead-free new perovskites for durable visible/UV optoelectronics and thermoelectric harvesting for energy technologies

  • 期刊论文

  • 发表日期：

    2026年2月12日

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  • Muhammad Irfan,
  • K. S. Al-Namshah

摘要

Halide perovskites have been getting much attention because of their impressive power conversion ability, allowing them to pursue entirely inorganic lead-free perovskites to achieve better solar performance without lead toxicity. The Physical properties of Cs2XInCl6 have been carried out using DFT-based calculations verified the stability with formation energy of -3.9 eV for Cs2SnInCl6 and − 1.8 eV for Cs2BiInCl6,respectively. The phonon dispersion analysis verifies the dynamical stability of systems by fundamental modes in the phonon spectrum. The band gap of the investigated material was tuned for use in renewable energy devices from 2.7 eV to 1.8 eV by applying modified Becke Jhonson (mBJ) and Spin orbit coupling (SOC) due to strongly correlated electrons system. The optical characteristics have been studied for optoelectronic purposes, including optical loss factor, optical conductivity, absorption, refraction, and dielectric constant. The ductility is demonstrated by high bulk-to-shear modulus ratios and positive Cauchy pressures of fracture toughness, demonstrating that Bi-based materials provide more resistance to crack propagation, indicating that it is appropriate for mechanically demanding applications. Thermoelectric computations show high Seebeck coefficients of 3.1 µV/K, power factors of 4 to 12.0 m.W/mK2s, and figure-of-merit (ZT) (0.8) at temperatures (600 K). These properties indicate that both compounds are encouraging for thermoelectric and in UV/visible optoelectronic devices.