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

被引:82
作者
Hermus, Martin [1 ]
Phan, Phu-Cuong [1 ]
Brgoch, Jakoah [1 ]
机构
[1] Univ Houston, Dept Chem, Univ Pk, Houston, TX 77204 USA
关键词
OPTICAL-PROPERTIES; LUMINESCENCE PROPERTIES; EMITTING PHOSPHOR; CRYSTAL-STRUCTURE; STABILITY; EMISSION; RIGIDITY; AVERAGE; GROWTH; FOX;
D O I
10.1021/acs.chemmater.5b04542
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The crystal structure of a novel barium yttrium borate, Ba2Y5B5O17, was determined using a combination of ab initio global optimization algorithms and density functional theory calculations along with Rietveld refinement of high resolution synchrotron X-ray powder diffraction data. Synthesized using a high-temperature solid-state route, the structure consists of edge- and corner-sharing Y- and Ba-centered polyhedra along with BO3 trigonal planes. Ba and Y occupy four crystallographically independent sites with two fully occupied by Y and two having a statistical mixture of Y and Ba. Substituting Ce3+ into the structure for Y3+ yields blue photoluminescence (lambda(em) = 443 nm) upon excitation with UV (lambda(em) = 365 nm) light. The emission of this new compound is efficient with an external quantum yield of 70% and is stable as a function of temperature with a quenching temperature of approximate to 400 K
引用
收藏
页码:1121 / 1127
页数:7
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