Modified matrix of ZnO prismoid structures for improved photocatalytic activity: A theoretical and experimental insight

Abstract

Currently, the world needs low-cost and high-performance photocatalysts to degrade the carcinogenic pollutant from water. In the present work, a modified ZnO matrix using Mg as a dopant has been reported with theoretical and experimental results to highlight its structure and functions on photocatalytic activity. A versatile chemical co-precipitation technique was employed to get the Mg-ZnO nanostructures. Structural characterization by high-resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) studies show the formation of hexagonal wurtzite structures with no impurity phases. Optical studies confirm the formation of ZnO with intrinsic defects after modifying the matrix, which agrees with the band structure calculations computed using density functional theory (DFT). Mg-modified ZnO introduced intrinsic defects like vacancies and interstitials that have a great impact on applications like photocatalysis. Based on these supporting results we employed prepared samples for dye degradation, which performed well (80% degradation efficiency) in a short period of UV irradiation. This could be a promising technology for environmental remediation. © 2023 Elsevier B.V.