Analysing the Structural, Electronic and Optical Properties of Ca₃PCl₃ Perovskite for Its Applicability in Green Energy and Optoelectronic Applications
Abstract
The objective of this research is to provide a detailed examination of the ways in which perovskite Ca3PCl3 can be improved for its efficiency in optoelectronic and solar cell field. The substance known as Ca3PCl3 is classified in the same category as perovskites that are composed of inorganic metal halides. In the scope of this study, the density functional theory (DFT), that are the base principles, were used to examine the optical, electrical, and structural characteristics. The generalized gradient approximation (GGA), the Perdew Burke–Ernzerhof functionals and the linear combination of atomic orbital calculator are the tools that are utilized in order to gain an understanding of the characteristics of the Ca3PCl3 perovskite. The key point includes the material’s direct band gap which is measured to be 20.35eV at the Г-point. It has also been discovered that the dielectric function and the absorption spectra change depending on the energy of the photon. It has been reported that the value of the extinction coefficient is 3.6963× 10⁴, and the value of the reflecting index is 1.4410. Therefore, studying Ca3PCl3's optical properties is crucial for considering this material for future use in photovoltaic and optoelectronic devices.
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