Investigation of 4f‐Related Electronic Transitions of Rare‐Earth Doped ZnO Luminescent Materials: Insights from First‐Principles Calculations

Abstract Rare‐earth (RE) doped zinc oxides (ZnO) are regarded as promising materials for application in versatile color‐tuned devices. However, the understanding of underlying luminescence mechanism and the rule of 4 f ‐related electronic transition is still limited, which is full of significance for the exploration of advanced RE‐based ZnO phosphors. Thus, a series of ZnO : RE (RE=Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb) phosphors have been investigated by means of first‐principles calculations. Meanwhile, we also consider the effect of native defects (V O , V Zn ) on the luminescence of ZnO : RE phosphors. Accordingly, four types of electric‐dipole allowed transition processes are figured out in ZnO : RE family. Additionally, we manifest that the V O can further improve the luminescent performance of ZnO : RE phosphors, and give insightful guidance to design desired RE‐based ZnO materials with excellent luminescence.