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Effect of Gd doping and (Gd, Li) co-doping ZnO thin films on optical properties: Experimental and ab-initio study

The ZnO thin films were deposited by spray pyrolysis technique on glass substrate heated at 450° C, using as source zinc acetate with a molar concentration of 0.05 mol/l. Our interest is to study in some details the effect of doping Gd:ZnO (GZO) and co-doping Gd,Li:ZnO (GLZO) on optical properties. For this, we have used the optical UV-Visible spectroscopy to determine the band gap energy of the samples. Optical analysis revealed that the band gap energy increases, from 3.20 to 3.23 eV, with increasing the Gd concentration and increases for co-doped ZnO (Gd,2% Li) as compared to Gd doped ZnO from 3.23 to 3.25 eV. The electronic structure and optical properties of the Wurtzite structure Zn1−x−yGdxLiyO were obtained by ab-initio calculations using the Korringa-Kohn-Rostoker method (KKR) combined with the Coherent Potential Approximation (CPA), as well as Coherent Potential Approximation (CPA) confirms our results.