Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach
Literature Information
Claudio Bulloni, Amador García-Fuente, Werner Urland, Claude Daul
Here we report a theoretical analysis of the luminescence properties of Sr2Si5N8 host lattices codoped with Ca2+ and Eu2+. These systems have been first synthesized by Li et al. [J. Solid State Chem., 2008, 181, 515], who have found that Ca2+ doping provokes a red-shifting of the emission peak of Eu2+, 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 Eu2+ 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.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
![(4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure (4aR,5S,6R,8aS)-5-[2-(3-Furyl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid structure](https://static.chemtradehub.com/structs/184/18411-75-1-d4cd.webp)



