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王逸飞

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供职机构:中国科学技术大学化学与材料科学学院材料科学与工程系更多>>
发文基金:国家重点基础研究发展计划更多>>
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First-principles Study on Enhanced Optical Stability of BaMgAl10O17:Eu^2+ Phosphor by SiN Doping
2012年
Using density functional theory, we studied band structure, density of states, optical proper- ties and Mulliken population of the pure and SiN doped BaMgAl10017:Eu^2+ (BAM:Eu^2+) phosphors. Calculation results showed that the bands of BAM:Eu2+ were of low band energy dispersion, indicating large joint density of states, hence high performance of optical absorption and luminescence. BAM:Eu^2+ showed stronger absorption intensity while Eu^2+ occupied the BR sites instead of the mO sites. The concentration of Eu^2+ at BR sites increased while that at mO sites decreased after Si-N doping. The influence of the variation of Eu^2+ distribution on the spectra was stronger than the influence of the decrease of Eu^2+ PDOS when SiN concentration was lower than 0.25, therefore the absorption and luminescence intensity of BAM:Eu^2+ were enhanced. Mulliken population of Si-N bond was higher than A1-O bond, while that of Eu-N bond was higher than Eu-O bond as well, indicating that Si-N bonds and Eu-N bonds possessed higher covalence than Al-O bonds and Eu-N bonds respectively. The existence of Si-N bonds and Eu-N bonds enhanced the local covalence of Eu^2+, hence the optical stability of BAM:Eu^2+.
王逸飞王义飞高靖昆李明宪贺伟徐鑫郝绿原陈俊华
关键词:PHOSPHORSFIRST-PRINCIPLES
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