Journal of the Ceramic Society of Japan
Online ISSN : 1348-6535
Print ISSN : 1882-0743
ISSN-L : 1348-6535
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The determining factor of the luminescence energies of vanadate phosphors
Yuta MATSUSHIMAAkane SATOMamoru KITAURAHiroko KOMINAMIKazuhiko HARA
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2019 Volume 127 Issue 9 Pages 627-635

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Abstract

The molecular orbital calculations based on the DV-Xα method were carried out for several vanadate phosphors of Sr2VO4Cl, Ca2VO4Cl, Ba2V2O7, Mg3(VO4)2, and Zn3(VO4)2, of which the luminescent colors range from deep-blue to yellow through green. The structural refinement with the X-ray diffraction technique preceded the DV-Xα calculations to provide a theoretical interpretation on the relationship between the crystal structures and the luminescent colors (luminescence energies) of the vanadate phosphors. The partial density of states obtained in the DV-Xα calculations reasonably explained the lowest excitation energies of the vanadate phosphors. The calculations also exhibited the difference in the bonding characters among the ligand oxygens in a VO4 tetrahedron due to the structural distortion. The relatively large contributions of the ionically coordinated oxygens were proposed on determining the luminescence energies. A linear correlation was deduced between the luminescence energies and the averaged V–O distances with the selected oxygens ionically coordinated to V.

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