ZnO Powder Nanostructures: Characterization and <i>Ab Initio</i> Study

Abstract

This work presents the structural and microstructural properties of zinc oxide (ZnO) powders, for that, we used X-ray diffraction (XRD), Optical microscope as characterization methods. Powder X-ray diffraction data confirm a hexagonal crystal structure formation with space group p63mc of ZnO. By Rietveld refinement, we have determined the microstructural parameters with the c axis of the preferential orientation, the ZnO replicas were clearly observed under an optical microscope. Band structure and density of states of the phase of crystal ZnO computed using Ab Initio methods, confirmed that pure ZnO is a direct band gap semiconductor in hexagonal wurtzite structure.