Experimental and <i>ab initio</i> studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
Ariunzaya TsogooDepartment of Chemistry, School of Arts and Sciences, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, MongoliaTsedev NinjbadgarCenter for Nanoscinece and Nanotechnology, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, MongoliaAlain GibaudInstitute of Molecules and Materials of Le Mans-IMMM UMR CNRS 6283, Le Mans University, Av.O. Messiaen, Le Mans Cedex 72085, FrancePhilippe DanielInstitute of Molecules and Materials of Le Mans-IMMM UMR CNRS 6283, Le Mans University, Av.O. Messiaen, Le Mans Cedex 72085, FranceA. KassibaInstitute of Molecules and Materials of Le Mans-IMMM UMR CNRS 6283, Le Mans University, Av.O. Messiaen, Le Mans Cedex 72085, FranceMasayuki FukudaLaboratory for Materials and Structures, Tokyo Institute of Technology, Yokohama 226-8503, Kanagawa, JapanYoshihiro KusanoDepartment of Applied Chemistry and Biotechnology, Okayama University of Sciences, Okayama, JapanMasaki AzumaLaboratory for Materials and Structures, Tokyo Institute of Technology, Yokohama 226-8503, Kanagawa, JapanNamsrai TsogbadrakhDepartment of Physics, School of Arts and Sciences, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, MongoliaGalbadrakh RagchaaDepartment of Physics, School of Arts and Sciences, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, MongoliaRentsenmyadag DashzevegDepartment of Chemistry, School of Arts and Sciences, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, MongoliaErdene‐Ochir GanboldDepartment of Physics, School of Arts and Sciences, National University of Mongolia, University Street 1, Sukhbaatar District, Ulaanbaatar, 14201, Mongolia
2023en
ABI
Annotatsiya
. 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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