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同济大学, 波耳固体物理研究所, 波与材料微结构实验室, 上海, 200092
Published:20 May 2007,
Received:16 August 2006,
Revised:12 January 2007,
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张睿, 顾牡, 刘小林, 刘冰洁. 共掺杂效应对Y<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>和Gd<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>发光影响的理论研究[J]. 发光学报, 2007,28(3): 383-388
ZHANG Rui, GU Mu, LIU Xiao-lin, LIU Bing-jie. Theoretical Study of the Co-doped Ions on the Luminescence of Rare-earth Oxides Y<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup> and Gd<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>[J]. Chinese Journal of Luminescence, 2007,28(3): 383-388
张睿, 顾牡, 刘小林, 刘冰洁. 共掺杂效应对Y<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>和Gd<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>发光影响的理论研究[J]. 发光学报, 2007,28(3): 383-388 DOI:
ZHANG Rui, GU Mu, LIU Xiao-lin, LIU Bing-jie. Theoretical Study of the Co-doped Ions on the Luminescence of Rare-earth Oxides Y<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup> and Gd<sub>2</sub>O<sub>3</sub>:Eu<sup>3+</sup>[J]. Chinese Journal of Luminescence, 2007,28(3): 383-388 DOI:
通过在Y
2
O
3
:Eu
3+
和Gd
2
O
3
:Eu
3+
发光材料中掺入Li
+
Mg
2+
Al
3+
等离子能有效地提高材料的发光强度
根据分子动力学和密度泛函计算的结果
认为这些离子多倾向于形成
C
2
格位附近的间隙缺陷对
导致部分Y(Gd)O的键长增加
提高了材料的量子效率的同时使得激发峰位出现红移
是引起材料发光增强的一个原因.
Rare earth oxide is widely used in X-ray imaging and cathode-ray imaging technology. In experiment
it is found that co-doped ions
such as Li
+
Mg
2+
Al
3+
with luminescence center Eu
3+
could increase the light yield of rare earth oxide. However the mechanism for this effect is still under debates. It is well known that the co-doped ions may have the flux effect
which will have an influence on the size of the particle. But other mechanism may coexist to enhance the light output of the material. Based on molecular dynamics and density functional simulation (ADF2005)
the defect forming mechanism associated with co-doped ions and its influence on light emission yield of rare earth oxide luminescent material were studied. The results show that the co-doped ions (Li
+
Mg
2+
Al
3+
) tend to form interstitial pairs around
C
2
site in rare earth oxide (Y
2
O
3
Gd
2
O
3
)
and caused the increase of Y(Gd)O bond length of host lattice. This factor leads to the decrease of phonon energy and non-radiation transition rate for the rare earth oxide
thus causesd the increase of host's quantum efficiency and light emission yield of luminescence center Eu
3+
doped into the host material. With the extension of Y(Gd)O bonds
the deformed host lattice also causes the band gap of the material narrower and the small red shift of HL peaks in the excitation spectrum. However
limited by the simulation power of our computer system and the methods we adopted
our results here can only give qualitative explain to the experimental results. In case of X-ray excitation
smaller band gap will leads to more electron-hole pairs producing in the excitation process and larger absorption efficiency
which means the light emission yield will be increased even greater compared with the undoped samples. The result of simulation also shows that the optimal molar concentration ratio for co-doped ions and rare earth element is 5.77%
which is close to the experimental result. On conclusion
the co-doping effect of Li
Mg
Al in rare earth oxide produce the deform in the host lattice
the deform will cause the increase of quantum efficiency of the material. This might be one of factors that may cause the increase in light emission yield.
共掺杂离子稀土氧化物分子动力学密度泛函
co-doped ionsrare-earth oxidemolecular mechanicsdensity functional
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