Optical Enhancement of Chitosan Films Through Neodymium Oxide Nanoparticle Doping: Experimental and Molecular Dynamics Insights for Advanced Material Applications

Nanocomposites are revolutionizing material science with their exceptional properties, distinct from those of their bulk counterparts. In this study, we engineered chitosan (CS) polymeric films infused with Neodymium (III) oxide (Nd₂O₃) nanoparticles at varying concentrations (5%, 10%, 15%, and 20% Nd₂O₃/CS), using a simple yet effective solution casting method. These nanocomposites exhibit remarkable structural and optical enhancements, positioning them as promising candidates for advanced material applications. Structural characterization through SEM-EDX and XRD revealed dramatic modifications in chitosan’s surface morphology and a significant boost in crystallinity, driven by the uniform adsorption of Nd₂O₃ nanoparticles. Molecular Dynamics (MD) simulations further illuminated the molecular interactions at play, providing critical insights into the stability and enhanced properties of the composites. Optically, the films demonstrated increased refractive index and dielectric constant with higher Nd₂O₃ content, while the energy gap narrowed, pointing to potential applications in optoelectronics and sensing technologies. These findings highlight the transformative potential of Nd₂O₃-doped chitosan films, making them compelling for future innovations in materials science.