Abstract
Y 2O 3:Eu 3+ nanocrystals were prepared by combustion synthesis. The particle size estimated by X-ray powder diffraction (XRD) was about 10 nm. A blue-shift of the charge-transfer (CT) band in excitation spectra was observed in Y 2O 3:Eu 3+ nanocrystals compared with bulk Y 2O 3:Eu 3+. The electronic structure of Y 2O 3 is calculated by density functional method and exchange and correlation have been treated by the generalized gradient approximation (GGA) within the scheme due to Perdew–Burke–Ernzerhof (PBE). The calculated results show that the energy centroid of 5d orbital in nanocrystal has increasing trend compared with that in the bulk material. The bond length and bond covalency are calculated by chemical bond theory. The bond lengths of Y 2O 3:Eu 3+ nanocrystal are shorter than those of the bulk counterpart and the bond covalency of Y 2O 3:Eu 3+ nanocrystal also has an increasing trend. By combining centroid shift and crystal-field splitting, the blue-shift of the CT band is interpreted.
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