2019-Sustainable Industrial Processing Summit
SIPS2019 Volume 9: Tressaud Intl. Symp. / Solid State Chemistry for Applications and Sustainable Development

Editors:F. Kongoli, M.A. Alario Franco, J. Etourneau, S. Kalogirou, F.D.S. Marquis, R. Martins, K. Poeppelmeier, B. Raveau, Y. Shimakawa, M. Takano
Publisher:Flogen Star OUTREACH
Publication Year:2019
Pages:130 pages
ISBN:978-1-989820-08-7
ISSN:2291-1227 (Metals and Materials Processing in a Clean Environment Series)
CD-SIPS2019_Volume1
CD shopping page

    The Way to White Light Emitting Diodes by Quantum Chemical Calculations

    Werner Urland1;
    1PRIVATE INSTITUTE OF THEORETICAL CHEMICAL PHYSICS, Muralto, Switzerland;
    Type of Paper: Regular
    Id Paper: 26
    Topic: 52

    Abstract:

    Quantum chemical calculations (semi-empirical and non-empirical) are used to design new phosphors with Eu 2+ for white Light Emitting Diodes (LEDs) used for artificial lighting. This is of ultimate importance as the quest for optimal white LEDs is still relevant. The model which uses Density Functional Theory is based on an effective Hamiltonian that includes electrostatic, spin-orbit and ligand field contributions. From these calculations, the multiple energy levels arising from the ground 4f7 and excited 4f65d1 electron configurations of Eu2+ in their chemical environment are obtained. The results are in good agreement with the experimental investigations, validating the usefulness of theoretical modelling to understand and characterize the luminescence spectra of phosphors with Eu2+. [1,2] The luminescence properties of the new phosphor BaSnSi3O9:Eu2+ have been theoretically predicted and then experimentally verified. [3]

    Keywords:

    Important classes of materials;

    References:

    1. A. Garcia-Fuente, F. Cimpoesu, H. Ramanantoanina, B. Herden, C. Daul, M. Suta,
    C. Wickleder, W. Urland, Chem. Phys. Lett. 622, 120 (2015)
    2. H. Ramanantoanina, F. Cimpoesu, C. Göttel, M. Sahnoun, B. Herden, M. Suta,
    C. Wickleder, W. Urland, C. Daul, Inorg. Chem. 54, 8319 (2015).
    3. A. Garcia-Fuente, F. Baur, F. Cimpoesu, A. Vega, T. Jüstel, W. Urland,
    Chem. Eur. J. 24, 16276 (2018).

    Cite this article as:

    Urland W. (2019). The Way to White Light Emitting Diodes by Quantum Chemical Calculations. In F. Kongoli, M.A. Alario Franco, J. Etourneau, S. Kalogirou, F.D.S. Marquis, R. Martins, K. Poeppelmeier, B. Raveau, Y. Shimakawa, M. Takano (Eds.), Sustainable Industrial Processing Summit SIPS2019 Volume 9: Tressaud Intl. Symp. / Solid State Chemistry for Applications and Sustainable Development (pp. 100-101). Montreal, Canada: FLOGEN Star Outreach