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Combining experiment and computation to elucidate the optical properties of Ce3+ in Ba5Si8O21.
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2020-01-14 , DOI: 10.1039/c9cp05576b
Jiyou Zhong 1 , Shruti Hariyani 2 , Ya Zhuo 2 , Weiren Zhao 1 , Xiang Liu 1 , Jun Wen 3 , Jakoah Brgoch 2
Affiliation  

Complex alkaline earth silicates have been extensively studied as rare-earth substituted phosphor hosts for use in solid-state lighting. One of the biggest challenges facing the development of new phosphors is understanding the relationship between the observed optical properties and the crystal structure. Fortunately, recent improvements in characterization techniques combined with advances in computational methodologies provide the research tools necessary to conduct a comprehensive analysis of these systems. In this work, a new Ce3+ substituted phosphor is developed using Ba5Si8O21 as the host crystal structure. The compound is evaluated using a combination of experimental and computational methods and shows Ba5Si8O21:Ce3+ adopts a monoclinic crystal structure that was confirmed through Rietveld refinement of high-resolution synchrotron powder X-ray diffraction data. Photoluminescence spectroscopy reveals a broad-band blue emission centered at ∼440 nm with an absolute quantum yield of ∼45% under ultraviolet light excitation (λex = 340 nm). This phosphor also shows a minimal chromaticity-drift but with moderate thermal quenching of the emission peak at elevated temperatures. The modest optical response of this phase is believed to stem from a combination of intrinsic structural complexity and the formation of defects because of the aliovalent rare-earth substitution. Finally, computational modeling provides essential insight into the site preference and energy level distribution of Ce3+ in this compound. These results highlight the importance of using experiment and computation in tandem to interpret the relationship between observed optical properties and the crystal structures of all rare-earth substituted complex phosphors.

中文翻译:

结合实验和计算,阐明了Ce5 +在Ba5Si8O21中的光学性质。

作为用于固态照明的稀土取代的磷光体基质,已经对复合碱土金属硅酸盐进行了广泛的研究。开发新型磷光体面临的最大挑战之一是了解观察到的光学性质与晶体结构之间的关系。幸运的是,表征技术的最新改进与计算方法的进步相结合,为进行这些系统的全面分析提供了必要的研究工具。在这项工作中,使用Ba5Si8O21作为主体晶体结构开发了一种新的Ce3 +取代的荧光粉。使用实验和计算方法的组合对该化合物进行评估,并显示Ba5Si8O21:Ce3 +采用单斜晶晶体结构,该结构通过Rietveld对高分辨率同步加速器粉末X射线衍射数据的细化得到证实。光致发光光谱显示在紫外光激发下(λex= 340 nm),宽带蓝光发射集中在〜440 nm处,绝对量子产率为〜45%。该磷光体还显示出最小的色度漂移,但是在升高的温度下具有适度的发射峰热猝灭。据信该相适度的光学响应是由于内在结构复杂性和缺陷形成的结合,这是由于铝价稀土取代所致。最后,计算模型提供了对该化合物中Ce3 +的位点偏好和能级分布的基本了解。
更新日期:2020-01-14
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