Experimental and ab initio studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles

Copper-doped ZnO nanoparticles with a dopant concentration varying from 1–7 mol% were synthesized and their structural, magnetic, and photocatalytic properties were studied using XRD, TEM, SQUID magnetometry, EPR, UV-vis spectroscopy, and first-principles methods within the framework of density functional theory (DFT). Structural analysis indicated highly crystalline Cu-doped ZnO nanoparticles with a hexagonal wurtzite structure, irrespective of the dopant concentration. EDX and EPR studies indicated the incorporation of doped Cu2+ ions in the host ZnO lattice. The photocatalytic activities of the Cu-doped ZnO nanoparticles investigated through the degradation of methylene blue demonstrated an enhancement in photocatalytic activity as the degradation rate changed from 9.89 × 10−4 M min−1 to 4.98 × 10−2 M min−1. By the first-principles method, our results indicated that the Cu(3d) orbital was strongly hybridized with the O(2p) state below the valence band maximum (VBM) due to covalent bonding, and the ground states of the Cu-doped ZnO is favorable for the ferromagnetic state by the asymmetry of majority and minority states due to the presence of unpaired electron.

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