Energy Transport and Scintillation of Cerium Doped Elpasolite Cs2LiYCl6: Hybrid Density Functional Calculations

TL;DR

This study uses hybrid density functional calculations to analyze energy transport and scintillation mechanisms in the elpasolite Cs2LiYCl6, focusing on electronic structure, polarons, excitons, and Ce impurity luminescence centers.

Contribution

It provides detailed computational insights into the electronic and excitonic properties of Cs2LiYCl6, advancing understanding of its scintillation mechanisms.

Findings

Insights into polaron energetics and exciton self-trapping.

Understanding of Ce impurity excitation and luminescence.

Implications for designing better radiation detectors.

Abstract

Elpasolites are a large family of halides which have recently attracted considerable interest for their potential applications in room-temperature radiation detection. Cs2LiYCl6 is one of the most widely studied elpasolite scintillators. In this paper, we will show hybrid density functional calculations on electronic structure, energetics of small electron and hole polarons and self-trapped excitons, and the excitation of luminescence centers (Ce impurities) in Cs2LiYCl6. The results provide important understanding in energy transport and scintillation mechanisms in Cs2LiYCl6 and rare-earth elpasolites in general.