Effect of Ca2+ codoping on the Eu2+ luminescence properties in the Sr2Si5N8 host lattice: a theoretical approach. Issue 38 (7th September 2015)

• Record Type: Journal Article
• Authors: Bulloni, Claudio; García-Fuente, Amador; Urland, Werner; Daul, Claude
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 38(2015)
• Page Start: 24925
• Page End: 24930
• Publication Date: 2015-09-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp02915e
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Here we report a theoretical analysis of the luminescence properties of Sr2 Si5 N8 host lattices codoped with Ca 2+ and Eu 2+ . Abstract : Here we report a theoretical analysis of the luminescence properties of Sr2 Si5 N8 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− x Ca x )2 Si5 N8 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.