Cu-doped zinc oxide thin-films were obtained by co-sputtering method. Different structural, optical and electrical characterization technics, including XRD, FESEM, EDS, UV-Vis. spectroscopy, PL spectroscopy, Hall effect measurement, Seebeck effect measurement and I-V characterization, were applied to examine the effects of doping level, substrate temperature and coating atmosphere. It was shown that by Cu-doping, the growth mechanism was changed and the morphology was converted from equiaxed grain structure to discontinious columnar structure, heating the layers was essential to provide the possibility of band gap engineering by Cu-doping, and coating in O-rich atmosphere caused lower level of defects. With optimization of parameters the p-type ZnO with the holes density of 2.604 x 1015 1/cm3 and the mobility of 0.286 cm2/?.A.s was achieved at 3.4% Cu doping, 300 oC substrate temperature and O-rich condition. Besides, this manufacturing parameters resulted in the lowest defect level and consequently showed highest UV emission relative to Blue (440 nm) emission. Two transitions were known responsible for 440 nm emission in ZnO: electron transition between Cu states and between conduction band and VZn. Experimental results proposes that the latest is more responsible for this emission. These observation was further investigated by DFT calculation and a mechanism was developed for it. The structural changes by Cu doping was also further studied by DFT. Computational methods proposed a mechanism for this microstructural conversion.
