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<p>Ab initio calculations are performed to study the physical properties of inorganic Ti-based CsTiX<sub>3</sub> (X = Cl, Br, and I) halide perovskites. The Birch–Murnaghan equation of state is employed to get the optimized structure with minimum energy. The optimized lattice constants are obtained as 5.08, 5.38, and 5.79&#xa0;Å for CsTiCl<sub>3</sub>, CsTiBr<sub>3</sub>, and CsTiI<sub>3</sub>, respectively. The calculated formation energies of −&#xa0;4.12, −&#xa0;3.76, and −&#xa0;3.25&#xa0;eV/atom for CsTiCl<sub>3</sub>, CsTiBr<sub>3</sub>, and CsTiI<sub>3</sub> show that the compounds are thermochemically stable. To confirm the thermodynamic stability of compounds, phonon calculations are performed. All compounds show the absence of negative frequencies, which confirms the thermodynamic stability of compounds. The band structure is computed, which shows the absence of a band gap, and all compounds are found to be metallic. The spin-polarized band structure confirms the non-magnetic nature of compounds. The optical properties such as absorption, reflectivity, refractive index, dielectric function, conductivity, and loss function are calculated. All compounds meet the Born stability criteria, which confirms their mechanical stability. The anisotropic and ductile nature is confirmed by the anisotropic factor and Poisson’s ratio. All compounds are found to be potential candidates for electrode materials.</p>

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DFT Investigation of Structural, Electronic, Magnetic, Optical, and Mechanical Properties of CsTiX3 (X = Cl, Br, and I) for Electrode Materials

  • 期刊论文

  • 发表日期：

    2025年7月26日

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  • Muhammad Mubeen Parvaiz,
  • Adnan Khalil,
  • Muhammad Bilal Tahir,
  • Abdul Hannan,
  • Zaka Ullah

摘要

Ab initio calculations are performed to study the physical properties of inorganic Ti-based CsTiX3 (X = Cl, Br, and I) halide perovskites. The Birch–Murnaghan equation of state is employed to get the optimized structure with minimum energy. The optimized lattice constants are obtained as 5.08, 5.38, and 5.79 Å for CsTiCl3, CsTiBr3, and CsTiI3, respectively. The calculated formation energies of − 4.12, − 3.76, and − 3.25 eV/atom for CsTiCl3, CsTiBr3, and CsTiI3 show that the compounds are thermochemically stable. To confirm the thermodynamic stability of compounds, phonon calculations are performed. All compounds show the absence of negative frequencies, which confirms the thermodynamic stability of compounds. The band structure is computed, which shows the absence of a band gap, and all compounds are found to be metallic. The spin-polarized band structure confirms the non-magnetic nature of compounds. The optical properties such as absorption, reflectivity, refractive index, dielectric function, conductivity, and loss function are calculated. All compounds meet the Born stability criteria, which confirms their mechanical stability. The anisotropic and ductile nature is confirmed by the anisotropic factor and Poisson’s ratio. All compounds are found to be potential candidates for electrode materials.