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<p>This work presents a detailed exploration of the physical features of novel A<sub>3</sub>PF<sub>3</sub> (A = Ca, Sr, and Ba), conducted employing first-principles calculations, motivated by their exceptional optoelectronic, thermodynamic, magnetic, and elastic properties. The thermodynamic stability of these materials was validated by negative formation energies. Simulated X-ray diffraction spectra and tolerance factors validated the cubic phase stability of these materials. The Ca<sub>3</sub>PF<sub>3</sub>, Sr<sub>3</sub>PF<sub>3</sub>, and Ba<sub>3</sub>PF<sub>3</sub> perovskites&#xa0;have direct band gaps of 2.35&#xa0;eV, 1.72&#xa0;eV, and 0.94&#xa0;eV, respectively, with the PBE functional. The adjusted band gaps with the HSE06 functional were 3.16&#xa0;eV, 2.61&#xa0;eV, and 1.37&#xa0;eV for the respective materials. The density of states depiction and precise estimation of atomic orbitals were included to confirm semiconductor behavior. These perovskites exhibited exceptional optical features in the visible spectrum, including excellent dielectric functions, absorption capacities, enhanced photoconductivity, ideal refractive index, and low loss function, which make them ideal for photovoltaics and optoelectronics. Furthermore, the elastic constants of the entitled perovskites possess mechanical stability, stiffness, strength, hardness, brittleness, machinability, and anisotropic behavior. The phonon, thermodynamic, and AIMD analyses further support the experimental feasibility. The intriguing findings from our simulations will enable the synthesis of novel A<sub>3</sub>PF<sub>3</sub> (A = Ca, Sr, and Ba) perovskites.</p>

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A DFT and AIMD Study on the Physical and Optoelectronic Properties of Novel A3PF3 (A = Ca, Sr, and Ba) Perovskites for Energy Harvesting Applications

  • 期刊论文

  • 发表日期：

    2025年7月15日

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  • Md. Rabbi Talukder,
  • Md Mehedi Hasan,
  • Jehan Y. Al-Humaidi,
  • A. M. Quraishi,
  • Md Rasidul Islam,
  • Md Masud Rana

摘要

This work presents a detailed exploration of the physical features of novel A3PF3 (A = Ca, Sr, and Ba), conducted employing first-principles calculations, motivated by their exceptional optoelectronic, thermodynamic, magnetic, and elastic properties. The thermodynamic stability of these materials was validated by negative formation energies. Simulated X-ray diffraction spectra and tolerance factors validated the cubic phase stability of these materials. The Ca3PF3, Sr3PF3, and Ba3PF3 perovskites have direct band gaps of 2.35 eV, 1.72 eV, and 0.94 eV, respectively, with the PBE functional. The adjusted band gaps with the HSE06 functional were 3.16 eV, 2.61 eV, and 1.37 eV for the respective materials. The density of states depiction and precise estimation of atomic orbitals were included to confirm semiconductor behavior. These perovskites exhibited exceptional optical features in the visible spectrum, including excellent dielectric functions, absorption capacities, enhanced photoconductivity, ideal refractive index, and low loss function, which make them ideal for photovoltaics and optoelectronics. Furthermore, the elastic constants of the entitled perovskites possess mechanical stability, stiffness, strength, hardness, brittleness, machinability, and anisotropic behavior. The phonon, thermodynamic, and AIMD analyses further support the experimental feasibility. The intriguing findings from our simulations will enable the synthesis of novel A3PF3 (A = Ca, Sr, and Ba) perovskites.