Structural Features, Defect-Related Photoluminescence, and Optical Constants of Mg-Doped ZnO Thin Films

Abstract

Mg-doped ZnO (Zn1−xMgxO, x = 0.00–0.05) thin films were successfully grown on glass substrates with a c-axis orientation at 600 °C using the sol–gel dip-coating technique. The structural features, defect-related photoluminescence, and optical constants of the films were systematically investigated as a function of Mg concentration. X-ray diffraction (XRD) patterns confirmed a single-phase hexagonal wurtzite structure with a preferential (002) orientation for all compositions, indicating the successful substitution of Mg2+ ions into the ZnO lattice. The crystallite size (D002) was found to vary between 28.49 and 41.18 nm, while microstrain and stress exhibited non-monotonic behavior depending on Mg content. This behavior reveals a transition from compressive to tensile stress due to lattice distortion and defect formation. Photoluminescence (PL) spectra showed a dominant near-band-edge (NBE) ultraviolet emission, along with broad visible emissions extending from violet to red. Optical constants were accurately extracted using a double-facet-coated substrate (DFCS) model, combined with nonlinear curve fitting using the Nelder–Mead optimization algorithm. The films showed a strong absorption edge at about 370 nm and exceptional optical transparency (≈60–80%) in the visible spectrum. The systematic blue shift in the extinction coefficient with increasing Mg content confirms bandgap engineering in Zn1−xMgxO thin films. The refractive index dispersion was successfully modeled using the Cauchy relation, demonstrating composition-dependent tunable optical properties. Depending on the Mg content, the optical bandgap values ranged from approximately 3.265 to 3.315 eV. The band-edge states and optical constants are strongly affected by the combined effects of defect development, Mg-induced lattice distortion, and changes in optical dispersion. These results indicate that sol–gel-derived Mg-doped ZnO thin films with composition-dependent stress states, defect states, and tunable optical properties are promising candidates for UV photodetectors, optical coatings, and transparent optoelectronic devices.