An experimental and simulation evaluation of the structural, morphological and optical characters of ZnO-based nano-fibers doped with Ag and ZrO2

Abstract

This research elucidates the elaborative investigation into the ZnO-based nano-fibers. The outcomes of the study are expounded on two fronts that is (i) - experimental synthesis and (ii) – simulation-based analysis. The objectives are attained by the experimental synthesis of ZnO, ZnO-Ag, ZnO-ZrO2 and ZnO-Ag-ZrO2 nano-fibers. The experimental findings are further substantiated by the application of the soft of Quantumwise Atomistix Toolkit (ATK-VNL), mimicking numerous experimental parameters. The prepared samples are rigorously studied to assemble the structural information, morphological patterns, functional bonding and to explore the optical characters. Furthermore, the attributes such as, density of states, transmission spectrum and IV-curves are illuminated by the launch of ATK-VNL simulation tool. The outcomes of the research indicate the superior performance of ZnO-Ag-ZrO2 nano-fibers in comparison to the other rival composites. The XRD patterns of the highlighted sample reveals mixture of crystallographic structure corresponding the diffraction angles 2θ. The SEM micrograph of fracture surface indicates the prevalence of improved crystallinity in ZnO-Ag-ZrO2 samples. Moreover, the most profound reduction in optical band gap is witnessed to be associated with the sample prepared by the doping of silver and zirconia. The comparative study of density of states of simulated ZnO-Ag-ZrO2 device shows the presence of novel energy levels below and above the fermi level which are found to trigger new transmission channels increasing the electric conductivity of the device.