Unified Theory of Thermal Quenching in Inorganic Phosphors

TL;DR

This paper presents a unified predictive model for thermal quenching in inorganic phosphors, combining two main mechanisms and enabling rapid discovery of thermally stable materials through computational descriptors.

Contribution

It unifies cross-over and auto-ionization theories into a single model and introduces a topological screening method for new phosphors.

Findings

Predicts TQ within 3-8% accuracy for 29 phosphors

Develops computable descriptors from ab initio simulations

Enables rapid screening of chemical space for robust phosphors

Abstract

We unify two prevailing theories of thermal quenching (TQ) in rare-earth-activated inorganic phosphors - the cross-over and auto-ionization mechanisms - into a single predictive model. Crucially, we have developed computable descriptors for activator environment stability from ab initio molecular dynamics simulations to predict TQ under the cross-over mechanism, which can be augmented by a band gap calculation to account for auto-ionization. The resulting TQ model predicts the experimental TQ in 29 known phosphors to within ~ 3-8%. Finally, we have developed an efficient topological approach to rapidly screen vast chemical spaces for the discovery of novel, thermally robust phosphors.