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

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.

References in corpus (1)

• First-Principles Studies of Luminescence in Ce doped Inorganic Scintillators

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• A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators
• Chemical Mapping of Excitons in Halide Double Perovskites
• Scintillation Properties and Electronic Structure of Intrinsic and Extrinsic Mixed Elpasolites Cs2NaRBr3I3 (R = La, Y)
• Ab-initio prediction of fast non-equilibrium transport of nascent polarons in SrI${}_2$: A key to high-performance scintillation
• Hybrid Halide Perovskites: Fundamental Theory and Materials Design