Efficient optical property screening of :Ce (RE = , and Y): Based on activator level position in host band gap

Property screening is essential to identify optical materials with desirable luminescent and thermal properties for specific applications under various conditions. As promising candidates for optical applications across diverse fields, Ce-doped

(RE =

, and Y) are studied by utilizing first-principles calculations based on density-functional theory. By employing a simple yet effective approach to analyze the electronic structures, we gain insights into the absorption edge characteristics of

, and evaluate the luminescent and thermal properties from the 4f and 5d positions of Ce in the host band gaps. Consequently, it is evident that the absence of luminescence in Ce-doped

is due to the 5d excited states of

being situated in the conduction band of

, regardless of its space group. While the 4f and 5d states of

reside within the band gap of other

hosts, potentially leading to luminescence. Excluding certain lanthanides due to potential charge transfer issues with

, our focus is directed towards the luminescent properties of Ce-doped

,

,

, and

. Based on schematic configuration coordinate diagrams, we conclude more significant thermal quenching resulting from 5d ionization in

:Ce and

:Ce compared to

:Ce and

:Ce. Furthermore, we provide valuable insights into the experimental phenomenon that the energy barrier for thermal quenching is smaller than that for thermal ionization in

:Ce. Additionally, we assess the photoelectric and thermoelectric performance based on the thermal and optical charge transition levels of Ce in

. Based on our study of the luminescent properties and thermal behaviors among Ce-doped

, we offer suggestions for screening Ce-activated optical materials, which provide valuable guidance for the design and optimization of specific materials.