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Density Functional Characterization of the 4f-Relevant Electronic Transitions of Lanthanide-Doped Lu2 O3 Luminescence
Junling Meng1, Lifang Zhang1, Fen Yao1
1State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, P. R. China.
Abstract:
Herein, we present a theoretical study on trivalent-lanthanide-substituted luminescence materials (Lu2 O3 : Ln; with Ln=Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb) by using first-principles calculations based on the Coulomb-corrected density functional theory (DFT+U). Large-scale calculations of electronic the structure are carried out with the goal of pinpointing the 4f-relevant electronic transition rule and optical features of Lu2 O3 : Ln systems. A characteristic double "zigzag" pattern for Ln3+ and Ln2+ energy levels is observed. Accordingly, four types of electric-dipole allowed transition modes are predicted in the lanthanide-doped Lu2 O3 family, with Lu2 O3 : Eu and Lu2 O3 : Yb showing superior absorption features. Finally, this 4f-controlled electronic transition image provides useful guidance for designing new luminescence materials with desired properties.
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