Modern Chemistry & Applications

Design of lanthanide based phosphors using non-empirical calculations

International Conference on Applied Chemistry

October 17-18, 2016 Houston, USA

Werner Urland

University of Fribourg, Switzerland

Keynote: Mod Chem appl

Abstract:

Phosphors doped by divalent or trivalent lanthanides are in the spotlight of scientific investigation due to possible application via domestic lighting, laser materials or scintillator crystals. Non-empirical calculations are used to design new phosphors by predicting their luminescence properties. The model is based on Density Functional Theory, which is used to parameterize an effective Hamiltonian that includes electrostatic, spin-orbit and ligand field contributions. From this calculations the multiple energy levels arising from the ground [Xe]4fn and excited [Xe]4fn 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.

Biography :

Werner Urland received his PhD in Inorganic Chemistry in 1971 from Giessen University. During his PhD, he joined the group of Prof. Lord J Lewis at the University of London and worked together with Dr. M Gerloch in the field of magnetochemistry. Afterwards, he spent two years as a Post-doctoral fellow at the University Chemical Laboratory in Cambridge in the group of Prof. Dr. A D Buckingham working on Theoretical Chemistry. After his habilitation on magnetochemistry of lanthanide compounds in 1980, he joined the group of Prof. Dr. A Simon at the Max-Planck-Institute for solid state research in Stuttgart. In 1986, he became a Professor for Inorganic Chemistry at the University of Hannover. His current research as a guest Professor at the University of Fribourg is focused on the theory of 4f- and 5f-systems.

Email: werner.urland@gmail.com