Optical and Nanostructural Characterization of ZnO Thin Films Prepared by Spray Pyrolysis: Combined Experimental and DFT-GGA Investigation

Using a combination of experimental and density functional theory (DFT) methods, zinc oxide (ZnO) thin films were effectively formed on glass substrates by spray pyrolysis at ۲۵۰ °C. Atomic force microscopy (AFM), photoluminescence (PL) spectroscopy with He–Cd laser excitation, UV–Vis spectroscopy, X ray analysis and X-ray photoelectron spectroscopy (XPS) study were used to investigate the optical, morphological and crystalline structure characteristics. ZnO's wide-band-gap semiconducting nature and suitability for optoelectronic applications are confirmed by the films' remarkable optical transparency in the visible spectrum and clearly defined optical band gap. The ZnO lattice's intrinsic defect states are responsible for the prominent blue-green emission bands found in PL analysis. The homogenous nanostructured surface morphology revealed by AFM studies emphasizes the significant impact of the deposition procedure on the formation of nanoscale films. The energy stability of ZnO in the wurtzite (Wz) crystal structure is confirmed by complementary DFT calculations carried out under the generalized gradient approximation (GGA), which also offer theoretical justification for the optical behavior seen in experiments. The efficacy of spray pyrolysis for creating superior ZnO thin films with promising optical and nanostructural properties is demonstrated by the great match between experimental results and theoretical expectations.

کلیدواژه ها:

ZnO ، spray pyrolysis ، Transmittance ، Nanostructures ، X-ray-XPS ، GGA computational