Regensburg 2016 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 59: Optical Properties II
HL 59.11: Vortrag
Mittwoch, 9. März 2016, 18:00–18:15, H10
Determination of optical and electronic structure properties of Sr2Si5N8:Eu2+ and Ce3+ phosphors — •sikander azam1 and jan minar2 — 1New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic — 2Dept. of Chemistry, University of Munich, Germany
Upon doping with lanthanide ions (e.g. Eu2+, Ce3+), a number of nitridosilicates and oxonitridosilicates emerged as highly efficient luminescent materials (phosphors) that found considerable industrial application in white light emitting diodes (LEDs). It is found that the nitride (alumo) silicates *Sr2Si5N8:Eu2+* found broad industrial application as highly efficient red-emitting phosphor materials in pc-LEDs [1-3]. Using density functional theory (DFT) within the GGA+U form we investigated the structural, electronic and optical properties of Eu2+ and Ce3+ doped Sr2Si5N8. The total energy has been optimized as a function of the unit cell volume. Electronic structure like e.g. the density of state (DOS), the band structure and the linear optical susceptibility are calculated for the relaxed structure applying the optimized lattice constant. It will be shown that for the calculation of optical properties, which are closely related to the corresponding electronic structure our results are in very good agreement with experimental data. Concerning calculations we have to discuss it in a detail. References [1] Martin Zeuner, Peter J. Schmidt, Wolfgang Schnick, Chem. Mater., Vol. 21, No. 12, 2009 [2] Zeuner, M.; Schmidt, P. J.; Schnick, W. Chem. Mater. 2009, 21,2467. [3] Zeuner, M.; Pagano, S.; Schnick, W. Angew. Chem., Int. Ed. 2011, 50, 7754