Experimental and computational synergy in MAPbCl3 perovskites: Structural, electrical, and optical properties from single crystals to nanofibers

High quality MAPbCl 3 perovskites were developed using a reliable method to achieve the uniform and well-ordered crystals to reflect the intrinsic properties of the material subsequently. This involved the optimizing parameters such as precursor concentration, temperature, and growth rate to ensure reproducibility and scalability. SEM, TEM and FTIR verified the presence of the desired perovskite phase indicated an average size of 78.33 nm and clear lattice fringes with an interplanar spacing of approximately 0.6213 nm using SEM and TEM images, respectively. FTIR presented the adsorption band around 2991 cm −1 in perovskite, assigned to the CH 3 NH 3 + organic molecular cation's highest frequency of CH 3 and NH 3 stretching vibrations, an integral part of MAPbCl 3 . Raman spectroscopy identified the molecular composition and crystal assembly of the material to understand the phonon modes in MAPbCl 3 , paramount in terms of improving and restructuring it into nanofibers. The simulation results using DFT demonstrated that the computational model well captured MAPbCl 3 ’s structural, electronic, and optical properties. The intricate coupling between the electron density gradients, medium strength, and conduction band structure further validated the robustness of the approach. The achievement of this convergence using a force threshold of 0.01 eV/Å and an energy tolerance of 10 −6 eV confirmed that the structure is optimized to a sufficiently low-energy state. By addressing all critical aspects, from structural optimization to charge density analysis, the results advocate that the computational framework employed is sufficient to comprehensively explain the structure and properties of single crystal MAPbCl 3 nanofibers, ensuring their potential for advanced technological applications.