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This paper presents a comprehensive investigation of the synthesis and characterization of Zn1−xCoxO (0 ≤ x ≤ 0.05) nanopowders using a chemical co-precipitation approach. The structural, morphological, and vibrational properties of the resulting ZnO nanostructures were assessed through X-ray diffraction, scanning electronic microscopy, and Raman spectroscopy to examine the influence of cobalt doping. Remarkably, a notable congruence between the experimental results and the density functional theory (DFT) calculations for the Co-doped ZnO system was achieved. Structural analysis revealed well-crystallized hexagonal wurtzite structures across all samples. The SEM images demonstrated the formation of spherical nanoparticles in all the samples. The vibrational properties confirmed the formation of a hexagonal wurtzite structure, with an additional Raman peak corresponding to the F2g vibrational mode characteristic of the secondary phase of ZnCo2O4 observed at a 5% cobalt doping concentration. Furthermore, a theoretical examination of cobalt doping's impact on the elastic properties of ZnO demonstrated enhanced mechanical behavior, which improves stability, recyclability, and photocatalytic activity. The photocatalytic study of the synthesized compositions for methylene blue (MB) dye degradation over 100 min of UV light irradiation demonstrated that Co doping significantly improves photocatalytic degradation. The material's prolonged lifetime, reduced rate of photogenerated charge carrier recombination, and increased surface area were identified as pivotal factors accelerating the degradation process. Notably, the photocatalyst with a Zn0.99Co0.01O composition exhibited exceptional efficiency compared to that reported in the literature. It demonstrated high removal activity, achieving an efficiency of about 97% in a shorter degradation time. This study underscores the structural and photocatalytic advancements in the ZnO system, particularly at lower cobalt doping concentrations (1%). The developed photocatalyst exhibits promise for environmental applications owing to its superior photocatalytic performance. [ABSTRACT FROM AUTHOR]