A Dual Approach Involving Empirical Charecterization and DFT Calculation to Elucidate the Impact of Mn Doping on ZnO Nanoparticles

Abstract

This work used a twofold method to investigate the effects of manganese (Mn) doping on zinc oxide (ZnO) nanoparticles. Density Functional Theory (DFT)-based theoretical computations and experimental characterisation are combined in this study. The first emphasis is on the analysis of experimental data from ZnO nanoparticles doped with Mn that were generated by a straightforward co-precipitation process. The purpose of this analysis is to disclose the impact of Mn doping in relation to pure ZnO nanoparticles. DFT calculations are used to offer a theoretical basis for the observed behavior, complementing the experimental results. The study employs typical DFT methods for energy convergence, structural optimization, band-gap computations and Density of States (DoS) analysis. The purpose of these calculations is to clarify the structural and electrical characteristics of ZnO's wurtzite crystal structure. The study includes a Hubbard-U adjustment in recognition of the widely acknowledged underestimating of bandgap values by standard DFT. The bandgap predictions for the Mn-doped ZnO nanoparticles are improved with the help of this adjustment.The samples prepared where characterised for its morphological, optical, structural and dielectric analysis. The X-ray diffraction data confirmed hexagonal wurtzite structure. The SEM and EDAX were used to confirm composition and morphology and hexagonal disc-like structures were observed. The PL showed intense green and faint blue emissions. The dielectric studies were performed, and Mn-doping showed clear influence in results.