Bulloni Claudio, García-Fuente Amador, Urland Werner, Daul Claude
Department of Chemistry, University of Fribourg, Chemin du Musée 9, 1700 Fribourg, Switzerland.
Phys Chem Chem Phys. 2015 Oct 14;17(38):24925-30. doi: 10.1039/c5cp02915e.
Here we report a theoretical analysis of the luminescence properties of Sr2Si5N8 host lattices codoped with Ca(2+) and Eu(2+). These systems have been first synthesized by Li et al. [J. Solid State Chem., 2008, 181, 515], who have found that Ca(2+) doping provokes a red-shifting of the emission peak of Eu(2+), from 620 nm to 643 nm. However, the mechanism that drives this shift is still unclear from experimental data. Based on density functional theory and ligand field analysis, we study the structure, stability, and emission properties of Eu(2+) embedded in the (Sr1-xCax)2Si5N8 host lattice. Our results provide a full explanation of the experimental data and the methodology could constitute a valuable tool for the design of phosphors with tunable emission spectra.
在此，我们报告了对共掺杂Ca(2+)和Eu(2+)的Sr2Si5N8主体晶格发光特性的理论分析。这些体系最初由Li等人合成[《固态化学杂志》，2008年，第181卷，第515页]，他们发现Ca(2+)掺杂会导致Eu(2+)发射峰发生红移，从620纳米移至643纳米。然而，从实验数据来看，驱动这种位移的机制仍不清楚。基于密度泛函理论和配体场分析，我们研究了嵌入在(Sr1-xCax)2Si5N8主体晶格中的Eu(2+)的结构、稳定性和发射特性。我们的结果对实验数据提供了全面解释，并且该方法可成为设计具有可调发射光谱的磷光体的宝贵工具。
