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[Display omitted] • Synthesis of Schiff base ligand and its Cu(II), Co(II), and Ni(II) complexes. • Complexes used as the photocatalyst for the degradation of malachite green Dye. • Optoelectronic studies of the compounds were analyzed by Cyclic voltammetry and Photoluminescence. • DNA Binding and Cleavage Studies were conducted for synthesized metal complexes. An innovative, active Cu(II), Co(II), and Ni(II) complexes of Azomethine ligand [ 5-(diethylamino)-2-hydroxyphenyl]methylidene}benzo hydrazide ] were synthesized. The afresh made ligand and its metal complexes were premeditated by elemental analysis, FT-IR, UV–Visible, 1H &13C NMR, LC-MS spectroscopy, and X-ray powder diffraction. The Optimized structure of the compounds was done by Density Functional Theory (DFT) in Gaussian09 program at the basis set RB3LYP at 6-311G (++, g, d, p). The PL emission of the metal complexes was tuned in the Ultraviolet region, which concluded that it is shown that the metal layer leads to an enhanced photoluminescence efficiency of metal complexes. The redox behavior of the metal complexes was investigated by the cyclic voltammetry technique. Photocatalytic results related degradation of Malachite green indicated that the metal complexes dramatically enhance the catalytic activity. This means that metal complexes showed virtuous photocatalytic activity under UV light irradiation. Further, the metal complexes have also shown significant DNA binding with CT-DNA and pUC-19 DNA cleavage activities. [ABSTRACT FROM AUTHOR]