Experimental and <i>ab initio</i> studies on the structural, magnetic, photocatalytic, and antibacterial properties of Cu-doped ZnO nanoparticles
Ariunzaya Tsogoo, Tsedev Ninjbadgar, Alain Gibaud, Philippe Daniel, A. Kassiba, Masayuki Fukuda, Yoshihiro Kusano, Masaki Azuma, Namsrai Tsogbadrakh, Galbadrakh Ragchaa, Rentsenmyadag Dashzeveg, Erdene‐Ochir Ganbold
Abstract
. 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.
Topics & Concepts
Wurtzite crystal structureDopantElectron paramagnetic resonancePhotocatalysisMaterials scienceDopingNanoparticleAb initioUnpaired electronDensity functional theoryValence (chemistry)ZincAnalytical Chemistry (journal)NanotechnologyComputational chemistryNuclear magnetic resonanceChemistryCatalysisMetallurgyOptoelectronicsOrganic chemistryPhysicsZnO doping and propertiesCopper-based nanomaterials and applicationsAdvanced Photocatalysis Techniques