EXPERIMENTAL AND DFT STUDY ON THE EFFECTS OF Mn DOPING ON THE STRUCTURAL AND OPTICAL PROPERTIES of CuO NANOPARTICLES

Nanoparticles doped with transition metal elements have attracted considerable interest due to their unique physical and chemical properties, which can be finely tuned for diverse applications. This study looks at the structural and optical properties of manganese (Mn)-doped copper oxide (CuO) nanoparticles. X-ray diffraction (XRD) and the Rietveld refinement analysis revealed a well-monoclinic structure without a second phase, indicating successful doping without significant changes in the CuO crystal lattice. The scanning electron microscope (SEM) images show that the pure and Mn-doped CuO nanoparticles have a spherical-like morphology. The optical study shows notable alterations in the absorption spectra with Mn doping. The correlation potential was calculated using the band structure and density of states (DOS) by employing the density functional theory (DFT) method using the BURAI GUI of Quantum ESPRESSO. Remarkably, a significant enhancement in the optical properties was observed with the Mn doping, indicating the successful tuning of the bandgap and the potential for creating nanoscale optoelectronics materials. Such insights are valuable in understanding the underlying physics in order to guide the functional nanomaterials′ design for various next-generation technological applications.