Optical, electronic, morphological, and structural properties of Zn1−xCuxSe thin films deposited by electrodeposition: a combined DFT calculation and experimental study

In this work, we investigate the effects of copper doping on the morphological, structural, optical and electronic properties of ZnSe thin films grown by electrodeposition at room temperature. Characterization of the samples was done by X-Ray diffraction (XRD), scanning electron microscopy (SEM), EDS (Energy Dispersive X-ray Spectroscopy) and UV–Vis-NIR spectroscopy. The results demonstrate a cubic structure of ZnSe with a preferred orientation along the (111) axis at approximately 60 nm crystal size. EDS confirmed incorporation of copper in the ZnSe structure. Optically, copper doping improved properties whilst reducing the bandgap; 2 %, 4 % and 6 % experimental values from the study were 2.67 eV, 2.63 eV and 2.61 eV respectively. Theoretical calculations based on the FP-LAPW within DFT indicated that copper is successively introducing additional electronic states in the ZnSe structure and even enhancing its optical performance for optoelectronic applications.