Exploring the Influence of Cation and Halide Substitution in the Structure and Optical Properties of CH3NH3NiCl3 Perovskite

This manuscript details a comprehensive investigation into the synthesis, structural characterization, thermal stability, and optical properties of nickel-containing hybrid perovskites, namely CH3NH3NiCl3, CsNiCl3, and CH3NH3NiBrCl2. The focal point of this study is to unravel the intricate crystal structures, thermal behaviors, and optical characteristics of these materials, thereby elucidating their potential application in energy conversion and storage technologies. X-ray powder diffraction measurements confirm that CH3NH3NiCl3 adopts a crystal structure within the Cmcm space group, while CsNiCl3 is organized in the P63/mmc space group, as reported previously. Such structural diversity underscores the complex nature of these perovskites and their potential for tailored applications. Thermal analysis further reveals the stability of CH3NH3NiCl3 and CH3NH3NiBrCl2, which begin to decompose at 260 °C and 295 °C, respectively. The optical absorption properties of these perovskites studied by UV-VIS-NIR spectroscopy revealed the bands characteristic of Ni2+ ions in an octahedral environment. Notably, these absorption bands exhibit subtle shifts upon bromide substitution, suggesting that optical properties can be finely tuned through halide modification. Such tunability is paramount for the design and development of materials with specific optical requirements. By offering a detailed examination of these properties, the study lays the groundwork for future advancements in material science, particularly in the development of innovative materials for sustainable energy technologies.