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

Ariunzaya Tsogoo; Ninjbadgar Tsedev; Alain Gibaud; Philippe Daniel; Abdelhadi Kassiba; Masayuki Fukuda; Yoshihiro Kusano; Masaki Azuma; Namsrai Tsogbadrakh; Galbadrakh Ragchaa; Rentsenmyadag Dashzeveg; Erdene-Ochir Ganbold

doi:10.1039/d2ra07204a

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

RSC Adv. 2023 Jan 4;13(2):1256-1266. doi: 10.1039/d2ra07204a. eCollection 2023 Jan 3.

Authors

Affiliations

¹ Institute of Molecules and Materials of Le Mans-IMMM UMR CNRS 6283, Le Mans University Av.O. Messiaen Le Mans Cedex 72085 France.
² Department of Chemistry, School of Arts and Sciences, National University of Mongolia University Street 1, Sukhbaatar District Ulaanbaatar 14201 Mongolia d_rentsenmyadag@num.edu.mn.
³ Center for Nanoscinece and Nanotechnology, National University of Mongolia, University Street 1 Sukhbaatar District Ulaanbaatar 14201 Mongolia.
⁴ Laboratory for Materials and Structures, Tokyo Institute of Technology Yokohama 226-8503 Kanagawa Japan.
⁵ Tokyo Tech World Research Hub Initiative, Institute of Innovative Research, Tokyo Institute of Technology Yokohama 226-8503 Kanagawa Japan.
⁶ Department of Applied Chemistry and Biotechnology, Okayama University of Sciences Okayama Japan.
⁷ Department of Physics, School of Arts and Sciences, National University of Mongolia University Street 1, Sukhbaatar District Ulaanbaatar 14201 Mongolia erdeneochir_g@num.edu.mn.

Abstract

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.