2018-Sustainable Industrial Processing Summit
SIPS2018
Volume 6. New and Advanced Materials and Technologies
| Editors: | F. Kongoli, F. Marquis, P. Chen, T. Prikhna, N. Chikhradze |
| Publisher: | Flogen Star OUTREACH |
| Publication Year: | 2018 |
| Pages: | 392 pages |
| ISBN: | 978-1-987820-92-8 |
| ISSN: | 2291-1227 (Metals and Materials Processing in a Clean Environment Series) |
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Design of Lanthanide-based Phosphors Using Quantum Chemical Calculations
Werner Urland1;1PRIVATE INSTITUTE OF THEORETICAL CHEMICAL PHYSICS, Muralto, Switzerland;
Type of Paper: Keynote
Id Paper: 52
Topic: 43
Abstract:
Phosphors doped by divalent or trivalent lanthanides are in the spotlight of scientific investigations due to its possible applications as domestic lighting, laser materials, or scintillator crystals. Quantum chemical calculations (semi-empirical and non-empirical) are used to design new phosphors by predicting their luminescence properties. The model using Density Functional Theory is based on an effective Hamiltonian that includes electrostatic, spin-orbit, and ligand field contributions. From these calculations the multiplet energy levels arising from the ground [Xe]4f<sup>n</sup> and excited [Xe]4f<sup>n-1</sup>5d<sup>1</sup> electron configurations of Ln<sup>2+</sup> and Ln<sup>3+</sup> in their chemical environment are obtained. The results are in good agreement with the experimental investigations, validating the usefulness of the theoretical modelling to understand and characterize the luminescence spectra of phosphors.
Keywords:
Energy efficiency;References:
[1] Amador García-Fuente, Fanica Cimpoesu, Harry Ramanantoanina, Benjamin Herden,Claude Daul, Markus Suta, Claudia Wickleder, Werner Urland (2015): A ligand field theory-based methodology for the characterization ofthe Eu2+ [Xe]4f65d1 excited states in solid state compounds, Chem. Phys. Lett., 120 (2015), 622. DOI: doi:10.1016/j.cplett.2015.01.031[2] Harry Ramanantoanina, Fanica Cimpoesu, Christian Göttel, Mohammed Sahnoun, Benjamin Herden, Markus Suta, Claudia Wickleder, Werner Urland, Claude Daul (2015): Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7–4f65d1 Luminescence of CsMgBr3:Eu2+, Inorg. Chem., 54 (2015), 17, 8319. DOI: 10.1021/acs.inorgchem.5b00988