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<p>Perovskites have attracted a lot of interest due to their potential use in solar cells and alternative forms of energy. This study uses Density Functional Theory based Generalized Gradient Approximations and Perdew Burke Ernzerhof (GGA-PBE) simulations to examine the thermodynamic, optoelectronic, and physical aspects of FrJCl<sub>3</sub> (J = Be, Mg). The tolerance factor (T<sub>f</sub> = 1.17, 1.04), formation energy (H<sub>f</sub> = −&#xa0;3.397, −&#xa0;3.511) eV/atoms, cohesive energy (CE = − 3.397, −&#xa0;3.511) eV/atoms, and Born-stability (C<sub>ij</sub> &gt; 0) criteria ascertained by examining the elastic constants were used to examine the stability of the substances. According to calculations, the substances’ bandgaps E<sub>g</sub> are 1.71 and 3.81 eV which confirm the semiconductor nature. Various optical factors are used to describe the origin of optical nature. At 12.20 eV and 12.31 eV, respectively, the determined values of the conductivity FrJCl<sub>3</sub> (J = Be, Mg) that produce the best results are 6.36 1/fs and 5.82 1/fs. For FrJCl<sub>3</sub> (J = Be, Mg), the highest values of α (ω) are 347,255.23 cm<sup>−1</sup> (14.12 eV) and 367,402.37 cm<sup>−1</sup> (14.41 eV), accordingly. The possibility of optoelectronic devices is increased when the absorption spectra change from the visible to the ultraviolet (UV) range. The compounds’ thermodynamic characteristics make them suitable for possible application in the production of thermoelectric devices. The thermodynamic stability is indicated by the predicted negative (-ve) values and the decreasing tendency of the energy at temperature (0.0–1000.0) K and pressure 0.0 GPa. Current materials are suited for energy-harvesting gadgets such as photovoltaic and optoelectronic applications.</p>

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Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications

  • 期刊论文

  • 发表日期：

    2025年4月12日

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  • Shoukat Hussain,
  • Abhinav Kumar,
  • Soumaya Gouadria,
  • Jayanti Makasana,
  • Suhas Ballal,
  • Karthikeyan Jayabalan,
  • Premananda Pradhan,
  • Bhavik Jain,
  • Tushar Aggarwal,
  • Jalil Ur Rehman

摘要

Perovskites have attracted a lot of interest due to their potential use in solar cells and alternative forms of energy. This study uses Density Functional Theory based Generalized Gradient Approximations and Perdew Burke Ernzerhof (GGA-PBE) simulations to examine the thermodynamic, optoelectronic, and physical aspects of FrJCl3 (J = Be, Mg). The tolerance factor (Tf = 1.17, 1.04), formation energy (Hf = − 3.397, − 3.511) eV/atoms, cohesive energy (CE = − 3.397, − 3.511) eV/atoms, and Born-stability (Cij > 0) criteria ascertained by examining the elastic constants were used to examine the stability of the substances. According to calculations, the substances’ bandgaps Eg are 1.71 and 3.81 eV which confirm the semiconductor nature. Various optical factors are used to describe the origin of optical nature. At 12.20 eV and 12.31 eV, respectively, the determined values of the conductivity FrJCl3 (J = Be, Mg) that produce the best results are 6.36 1/fs and 5.82 1/fs. For FrJCl3 (J = Be, Mg), the highest values of α (ω) are 347,255.23 cm−1 (14.12 eV) and 367,402.37 cm−1 (14.41 eV), accordingly. The possibility of optoelectronic devices is increased when the absorption spectra change from the visible to the ultraviolet (UV) range. The compounds’ thermodynamic characteristics make them suitable for possible application in the production of thermoelectric devices. The thermodynamic stability is indicated by the predicted negative (-ve) values and the decreasing tendency of the energy at temperature (0.0–1000.0) K and pressure 0.0 GPa. Current materials are suited for energy-harvesting gadgets such as photovoltaic and optoelectronic applications.