ORALS

SESSION: AdvancedMaterialsMonAM-R6	4th Intl. Symp. on New and Advanced Materials and Technologies for Energy, Environment and Sustainable Development
Mon Nov, 5 2018 / Room: Guaratiba (60/2nd)
Session Chairs: Fernand Marquis; Alain Tressaud; Session Monitor: TBA

11:20: [AdvancedMaterialsMonAM01] Keynote
Design of Lanthanide-based Phosphors Using Quantum Chemical Calculations
Werner Urland¹ ; ¹Private Institute of Theoretical Chemical Physics, Muralto, Switzerland;
Paper Id: 52 [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]4fⁿ and excited [Xe]4f^n-15d¹ electron configurations of Ln²⁺ and Ln³⁺ 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.

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