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First-principle Studies on Enhanced Optical Stability of BaMgAl10O17:Eu2+ Phosphor by SiN Doping
Yi-fei Wang1, Yi-fei Wang1, Jing-kun Gao1, Ming-Hsien Lee2, Wei He1, Xin Xu1, Lu-yuan Hao1, Jun-hua Chen*1
1.Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China;2.Department of Physics, Tamkang University, Taipei 25137
Abstract:
Using density functional theory, we studied band structure, density of states, optical proper-ties and Mulliken population of the pure and SiN doped BaMgAl10O17:Eu2+(BAM:Eu2+) phosphors. Calculation results showed that the bands of BAM:Eu2+ were of low band en-ergy dispersion, indicating large joint density of states, hence high performance of optical absorption and luminescence. BAM:Eu2+ showed stronger absorption intensity while Eu2+ occupied the BR sites instead of the mO sites. The concentration of Eu2+ at BR sites increased while that at mO sites decreased after Si-N doping. The influence of the vari-ation of Eu2+ distribution on the spectra was stronger than the influence of the decrease of Eu2+ PDOS when SiN concentration was lower than 0.25, therefore the absorption and luminescence intensity of BAM:Eu2+ were enhanced. Mulliken population of Si-N bond was higher than Al-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 Eu2+, hence the optical stability of BAM:Eu2+.
Key words:  Phosphors, BaMgAl10O17:Eu2+, Si-N doping, First-principles
FundProject:
SiN掺杂提高BaMgAl10O17:Eu2+荧光粉光学性能的第一性原理研究
王逸飞1, 王义飞1, 高靖昆1, 李明宪2, 贺伟1, 徐鑫1, 郝绿原1, 陈俊华*1
1.中国科学技术大学材料科学与工程系, 合肥230026;2.台湾淡江大学物理系,台北25137
摘要:
使用基于密度泛函理论的CASTEP软件计算了BAM:Eu2+(BaMgAl10O17:Eu2+)荧光粉在SiN掺杂前后的能带、态密度、吸收光谱和Mulliken布居.Eu2+处于BR位置光吸收更强;SiN掺杂使处于BR位置的Eu2+的数量上升,而处于mO位置的Eu2+的数量下降,抵消了SiN掺杂降低Eu的态密度对光谱的影响.所以适量掺杂的SiN提高了BAM:Eu2+荧光粉的吸收发射光谱强度.Si-N键和Eu-N键的Mulliken布居数分别高于Al-O键和Eu-O键, 说明Si-N键和Eu-N键的共价性分别强于Al-O键和Eu-O键.发光中心Eu2+局域结构共价性的增强降低了BAM:Eu2+镜面层的活性,这是SiN掺杂提高BAM:Eu2++荧光粉光学稳定性的主要原因.
关键词:  荧光粉,BaMgAl10O17:Eu2+,SiN掺杂,第一性原理
DOI:10.1088/1674-0068/25/04/398-402
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