Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤x≤0.125)

Pure and copper-doped zinc oxide thin films at different contents x (Zn1-xCuxO; 0 <= x <= 0.125) werw synthesized by sol-gel spin coating process and investigated using various techniques. All samples exhibited a polycrystalline with wurtzite hexagonal phase, which wasn't altered and getting relaxed by Cu-doping. The grain size increased and changed its growth mode from c-axis growth to lateral one and the surface morphology was strongly influenced with increasing level of Cu doping. As x increased, the transparency of films was generally increased in the visible region and the band gap energy (Eg) presented a slight shrinking, indicating that the prepared films are suitable for use in opto-electronic applications. Ferromagnetic phase was adopted within density functional theory corrected by Hubbard method (DFT + LDA + U) to investigate the structural, electronic, magnetic and optical properties of pure and CZO structure. The closest Cu impurities gave the more stable configuration. Cu3d states were distributed around Fermi level inducing a major contribution to the magnetic moment. A mix of ionic and covalent bonding was remarked. DFT + LDA + U enhanced significantly the calculated Eg , which presented a narrowing with x. The imaginary part of the dielectric functions presented three main peaks and their static constants were slightly influenced by Cu doping.