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First-principle Studies on Enhanced Optical Stability of BaMgAl10O17:Eu2+ Phosphor by SiN Doping
Yi-fei Wang,Yi-fei Wang,Jing-kun Gao,Ming-Hsien Lee,Wei He,Xin Xu,Lu-yuan Hao,Jun-hua Chen*
Author NameAffiliationE-mail
Yi-fei Wang Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Yi-fei Wang Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Jing-kun Gao Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Ming-Hsien Lee Department of Physics, Tamkang University, Taipei 25137  
Wei He Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Xin Xu Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Lu-yuan Hao Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Jun-hua Chen* Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China cjh@ustc.edu.cn 
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,王义飞,高靖昆,李明宪,贺伟,徐鑫,郝绿原,陈俊华*
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
分类号: