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 ...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＋.展开更多
Single phase of Ba1-x MgAl10O17 ： x Eu^2＋ （0.02≤ x ≤ 0. 14） phosphors was first successfully prepared by coprecipitation in aqueous medium with a “reverse strike” method, using oxalic acid and ammonia together...Single phase of Ba1-x MgAl10O17 ： x Eu^2＋ （0.02≤ x ≤ 0. 14） phosphors was first successfully prepared by coprecipitation in aqueous medium with a “reverse strike” method, using oxalic acid and ammonia together as precipitants. Completely crystallized phosphors were obtained at 1300 ℃, which is 300 ℃ lower than the temperature of solid-state reaction. Their photoluminescence was investigated under UV and VUV region, respectively. The emission spectra of Ba1-x MgAl10O17：xEu^2＋ samples excited by 254 or 147 nm showed a characteristic wide band with the peak centred at about 450 454 nm. Optimum emission intensity reached at x = 0.1 and then concentration quenching occurred. The synthesized phosphor shows 10% higher emission intensity than that prepared by solid-state reaction.展开更多
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）.
文摘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＋.
基金Project supported bythe National Natural Science Foundation of China (50272026) ,the Excellent Young Teachers ProgramofMOE,China (EYTP) and the Natural Science Foundation of Gansu Province (ZS031-A25-033-C)
文摘Single phase of Ba1-x MgAl10O17 ： x Eu^2＋ （0.02≤ x ≤ 0. 14） phosphors was first successfully prepared by coprecipitation in aqueous medium with a “reverse strike” method, using oxalic acid and ammonia together as precipitants. Completely crystallized phosphors were obtained at 1300 ℃, which is 300 ℃ lower than the temperature of solid-state reaction. Their photoluminescence was investigated under UV and VUV region, respectively. The emission spectra of Ba1-x MgAl10O17：xEu^2＋ samples excited by 254 or 147 nm showed a characteristic wide band with the peak centred at about 450 454 nm. Optimum emission intensity reached at x = 0.1 and then concentration quenching occurred. The synthesized phosphor shows 10% higher emission intensity than that prepared by solid-state reaction.
