High-Throughput Screening of Rare-Earth Compounds as Promising Deep-Ultraviolet Light Emitters

Abstract

AlN and its alloys are the state-of-the-art materials for deep-ultraviolet (DUV) light emitting diodes (LEDs). The limited number of materials known acts as a bottleneck for the design of efficient DUV light emitters. Previous computational screening of DUV light emitters has yielded a few promising candidates without rare-earth elements in light of the fabrication cost. However, it remains unclear if there exist any rare-earth compounds that may efficiently emit DUV light. Here, based on a high-throughput computational screening, we identify two promising DUV light emitters (Na₃TmBr₆ and Na₃LuBr₆) with potentially comparable performance with AlN. Our analysis reveals that hole effective masses in these rare-earth materials critically depend on the hybridization between rare-earth 4f orbitals and anion p orbitals, providing a valuable framework for targeted optimization. This work thus constitutes a basis for developing novel rare-earth-based DUV LEDs with expanded material diversity.