Activators lattice migration strategy customized for tunable luminescence of Ce3+ doped β-Ca3(PO4)2

The luminescent properties of phosphors are determined by the electronic configuration of their activators and the crystal environment in which they are embedded. By manipulating the site-selective occupancy of activators, we can coordinately control the local crystal field and electron cloud distribution to master the movement of emission wavelength and obtain a color-tunable phosphor. The system of β-Ca3(PO4)2 is an excellent carrier for crystal-site engineering to modify luminescent performance. It has five distinct crystal sites and a strong photoluminescence response. However, due to low doping concentration and structural complexity, the specific occupation of Ce remains unknown. We discussed the specific position of Ce in this study and proposed a novel activators lattice migration strategy for controlling the relative strength of crystal field splitting (CFS) and the nephelauxetic effect (NE) to control luminescence properties. By combining X-ray Absorption Fine Structure (XAFS) with DFT calculation, we predicted the local environment of each crystal lattice and migrated Ce3+ from M(3) to a strengthened crystal field site with a lower coordination number, shorter bonding bond length, and greater polyhedral distortion, M(5), resulting in phosphors with tunable luminescence emission. Relevant parameters ΔD(Ce3+) were identified for dealing with interference caused by the electronegativity difference during a structural modification. Some potential applications emerged as a supplement and an intriguing QR-code and response program for epidemic prevention were demonstrated. This structure–activity relationship-based strategy provides new inspiration for designing luminescent materials with tunable emission and a broader range of applications.