Ab Initio Structure Determination and Photoluminescent Properties of an Efficient, Thermally Stable Blue Phosphor, Ba2Y5B5O17:Ce3+

摘要: The crystal structure of a novel barium yttrium borate, Ba2Y5B5O17, was determined using combination ab initio global optimization algorithms and density functional theory calculations along with Rietveld refinement high-resolution synchrotron X-ray powder diffraction data. Synthesized high-temperature solid-state route, the consists edge- corner-sharing Y- Ba-centered polyhedra BO3 trigonal planes. Ba Y occupy four crystallographically independent sites two fully occupied by having statistical mixture Ba. Substituting Ce3+ into for Y3+ yields blue photoluminescence (λem = 443 nm) upon excitation UV 365 light. emission this new compound is efficient an external quantum yield 70% stable as function temperature quenching ≈400 K.