Density Functional Characterization of the 4f-Relevant Electronic Transitions of Lanthanide-Doped Lu2 O3 Luminescence Materials

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.

Keywords: density functional calculations; electron transfer; electronic structure; lanthanide-doped Lu2O3; luminescence.