MODELING THE ADSORPTION PROCESSES AND LUMINESCENCE PROPERTIES OF THE METAL OXIDE ZnO NANOPARTICLES

Modeling the adsorption processes and luminescence properties of Zinc Oxide (ZnO) can provide valuable insights into its applications. We used Molecular Dynamics (MD) method to investigate the adsorption processes on ZnO nanoclusters under different initial conditions. To ensure the nanoclusters were correctly structured, we applied Radial Distribution Functions (RDF) and Central Symmetry Parameter (CSP) methods. It was discovered that the number of defects in the samples had a major infiuence on the simulated photoluminescence (PL) spectra, which were created using a bi-Gaussian function. To assess the amount of vacancies on the surfaces of the sample, we used the relative luminescence intensity of the secondary peak in the PL spectra. To analyze the simulated PL spectra, we utilized a Gaussian fitting technique. The self-activated PL band peaking was divided by Gaussian deconvolution, which was utilized for a more in-depth analysis of the data. By researching the consequences of varying conditions on the PL spectra, we were able to obtain a better comprehension of the mechanisms behind adsorption processes on ZnO nanoclusters. Furthermore, this research enabled us to gain insight into the infiuences that different conditions can have on the adsorption of oxygen atoms on the nanoclusters and helped us in creating new generation gas sensors based on ZnO nanopowders and its compounds.