Significantly new approach to analyze photoluminescence properties: Electronic ground state analysis of phosphors

This study theoretically models the electronic states of a series of Eu(II)-doped alkali-earth sulfide phosphors using density functional theory calculations to investigate characterize their photoluminescence properties in terms of quantum efficiency and its thermal decay tendency. We believe that our study makes a significant contribution to the literature because we propose a practical and effective parameter that explains the rankings of quantum yield and its temperature dependence in three of the four phosphor systems, which follow the Dorenbos thermal quenching model. Specifically, this parameter is a ratio of probability amplitudes that reflects the degree to which electrons are localized. Further, we believe that this paper will be of interest to the readership of your journal because our ab initio calculations help to identify the physical reasons underlying the thermal quenching of photoluminescent materials. The parameter presented herein will potentially help other researchers theoretically probe the physics underlying the photoluminescence of phosphors and predict their thermal quenching properties.