First-principles Study on Enhanced Optical Stability of BaMgAl10O17：Eu^2＋ Phosphor by SiN Doping  

SiN掺杂提高BaMgAl10O17：Eu^2＋荧光粉光学性能的第一性原理研究

作　　者：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] 

机构地区：[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,中国台北25137

出　　处：《Chinese Journal of Chemical Physics》2012年第4期398-402,I0003,共6页化学物理学报（英文）

基　　金：V. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.51072191）, One Hundred Talents Program of the Chinese Academy of Sciences, the National Basic Research Program of China （No.2012CB922004）, the National Natural Science Foundation of China （No.11105133）, and USTC- NSRL Association Funding （No.KY2060140005）.

摘　　要：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＋.

关 键 词：PHOSPHORS BaMgAll0017：Eu^2＋ Si-N doping FIRST-PRINCIPLES 

分 类 号：O[理学]