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<p>In the current work, a comprehensive first-principles density functional theory (DFT) analysis of the structural, electronic, optical, elastic, and thermal properties of orthorhombic CsGeCl<sub>3</sub> using the Perdew–Burke–Ernzerhof (PBE) method, as implemented in the CASTEP module of the Materials Studio package, was carried out to investigate the physical properties of this material. For orthorhombic CsGeCl<sub>3</sub>, the total and partial density of states (DOS) were calculated and discussed. In addition, the band structure of the material was determined. The orthorhombic CsGeCl<sub>3</sub> crystal structure exhibited non-magnetic and semimetallic behavior. The refractive indices of this orthorhombic crystal were also theoretically reported for the first time. Furthermore, a complete set of elastic parameters were obtained, including the bulk modulus, Young’s modulus, elastic anisotropy, elastic constants, and elastic compliance constants. The thermal properties of orthorhombic CsGeCl<sub>3</sub> were also investigated. The calculated elastic constants and phonon dispersion relations satisfied the orthorhombic stability criteria, confirming the mechanical and dynamical stability of the crystal structure. The calculated values of Young’s modulus, shear modulus, bulk modulus, and Poisson’s ratio were 22.25 GPa, 8.61 GPa, 17.81 GPa, and 0.29, respectively.</p>

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Ab inito calculations of CsGeCl3 orthorhombic halide perovskite crystal for potential solar energy applications

  • 期刊论文

  • 发表日期：

    2026年5月28日

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  • Ali Ihsan Kaya,
  • Salih Akbudak,
  • Bayram Tali

摘要

In the current work, a comprehensive first-principles density functional theory (DFT) analysis of the structural, electronic, optical, elastic, and thermal properties of orthorhombic CsGeCl3 using the Perdew–Burke–Ernzerhof (PBE) method, as implemented in the CASTEP module of the Materials Studio package, was carried out to investigate the physical properties of this material. For orthorhombic CsGeCl3, the total and partial density of states (DOS) were calculated and discussed. In addition, the band structure of the material was determined. The orthorhombic CsGeCl3 crystal structure exhibited non-magnetic and semimetallic behavior. The refractive indices of this orthorhombic crystal were also theoretically reported for the first time. Furthermore, a complete set of elastic parameters were obtained, including the bulk modulus, Young’s modulus, elastic anisotropy, elastic constants, and elastic compliance constants. The thermal properties of orthorhombic CsGeCl3 were also investigated. The calculated elastic constants and phonon dispersion relations satisfied the orthorhombic stability criteria, confirming the mechanical and dynamical stability of the crystal structure. The calculated values of Young’s modulus, shear modulus, bulk modulus, and Poisson’s ratio were 22.25 GPa, 8.61 GPa, 17.81 GPa, and 0.29, respectively.