Delving into Optoelectronic Insights: A DFT Study of [NH₃(CH₂)₄NH₃]CdCl₄ Hybrid Perovskite

A paradigm shift in optoelectronic technologies has dawned with the advent of organic-inorganic hybrid perovskites. Distinguished by their remarkable attributes such as elevated carrier mobility, customizable spectral absorption range, conductivity, and cost-effective fabrication methods, these materials stand as unparalleled contenders in the realm of optoelectronics. Their versatility positions them as prime candidates for a myriad of applications including photovoltaics, light-emitting diodes (LEDs), photodetectors, lasers, and beyond, underscoring their unrivaled potential and market competitiveness. The examination delves into a comprehensive analysis of the structural and optoelectronic attributes of pristine [NH₃ (CH₂)₄ NH₃]CdCl₄ hybrid perovskite. This thorough investigation employs the CASTEP modeling and simulation code, relying solely on Density Functional Theory (DFT) and utilizing the Generalized Gradient Approximation (GGA) method, particularly the Perdew-Burke-Ernzerhof (PBE) approach. By optimizing the crystal structures, the study confirms the chemical stability of the materials under scrutiny. The semiconductor attributes of [NH₃ (CH₂)₄ NH₃]_C Cl₄ hybrid perovskite is distinctly emphasized by their individual direct band gap of 0.88eV. In order to delve deeper into their optical capabilities, we utilized the Kramer-Kronig relation to evaluate key optical parameters. These encompassed the dielectric function, refractive index, absorption coefficient, optical conductivity, and energy loss function. Notably, our findings underscore the exceptional capacity of our material to absorb radiation across the electromagnetic spectrum. This positions them as highly promising contenders for various optoelectronic applications.