Study of the electronic, structure and electrical properties of Mg and Y single doped and Mg/Y co-doped ZnO: Experimental and theoretical studies

Abstract

In the study, the experimental and theoretical tools were employed to investigate an impact of the Mg and Y single doping and Mg/Y co-doping on the physical properties of Zinc oxide nanorods. For this aim, ZnO nanoarray modified with alkaline-earth metal (Mg) and rare-earth metal (Y) were prepared using hydrothermal methods. In experimental part, the effects of single and co doping on the structural, morphological, electrical and optical properties of prepared samples were characterized by X-ray diffraction, UV–vis spectroscopy, Hall Effect, and Field emission scanning electron microscopy techniques. The presence of the nanorods were confirmed by FESEM images. The XRD measurement confirms that all prepared samples have hexagonal structure of ZNO with polycrystalline property. Y doping increase electrical conductivity of ZnO, while ZnO doped with Mg has low electrical conductivity as compared with pure cases. Optical bandgap of the ZnO varies dependent on the selected doping process: ‘single doping’ or ‘co-doping’. In the theoretical part of the study, the dopant effects on properties of ZnO were studied using density functional theory. Analyzing electronic band structure of prepared samples reveals that the energy band of Mg doped ZnO is higher than their undoped case while it is smaller for Y and Mg-Y co-doped ZnO compounds consisted with the experimental findings.