Continuous wave (CW) and pulse electron paramagnetic resonance (EPR) experiments, in conjunction with density functional theory (DFT) calculations, provide a detailed description of defective centres produced upon nitrogen doping of polycrystalline ZnO. Two distinct paramagnetic species are formed upon annealing of ZnO nanoparticles in an NH3 atmosphere, which are characterized by the interaction of the unpaired electron with one and two N nuclei. HYSCORE experiments provide the full hyperfine and quadrupole interaction tensors for the monomeric defect, which, on the basis of quantum chemical calculations, is assigned to a nitrogen ion substituting a lattice oxygen ion. © 2010 The Royal Society of Chemistry.
Gallino, F., DI VALENTIN, C., Pacchioni, G., Chiesa, M., Giamello, E. (2010). Nitrogen impurity states in polycrystalline ZnO. A combined EPR and theoretical study. JOURNAL OF MATERIALS CHEMISTRY, 20(4), 689-697 [10.1039/b915578c].
Nitrogen impurity states in polycrystalline ZnO. A combined EPR and theoretical study
GALLINO, FEDERICO;DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO;
2010
Abstract
Continuous wave (CW) and pulse electron paramagnetic resonance (EPR) experiments, in conjunction with density functional theory (DFT) calculations, provide a detailed description of defective centres produced upon nitrogen doping of polycrystalline ZnO. Two distinct paramagnetic species are formed upon annealing of ZnO nanoparticles in an NH3 atmosphere, which are characterized by the interaction of the unpaired electron with one and two N nuclei. HYSCORE experiments provide the full hyperfine and quadrupole interaction tensors for the monomeric defect, which, on the basis of quantum chemical calculations, is assigned to a nitrogen ion substituting a lattice oxygen ion. © 2010 The Royal Society of Chemistry.
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