Berlin 2015 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 71: New concepts and new materials
HL 71.5: Vortrag
Donnerstag, 19. März 2015, 11:15–11:30, EW 201
Determination of Optical and electronic structure properties studied for Sr[LiAl3N4]:Eu+2 as a next-generation LED-phosphor material. — •Sikander Azam1, Robin Niklaus2, Wolfgang Schnick2, and Jan Minar1,2 — 1New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech republic — 2Dept. of Chemistry, University of Munich, Germany
Recently, Sr[LiAl3N4]:Eu+2 has been shown to be a promising LED-phosphor material with a great potential for industrial application [1]. Using density functional theory (DFT) within the local density approximation (LDA), the generalized gradient approximation (GGA) and the modified Becke*Johnson (mBJ) form we investigated the structural, electronic and optical properties of Sr[LiAl3N4]:Eu+2. The total energy has been optimized as a function of the unit cell volume. All other parameters like the density of state (DOS), the band structure and the linear optical susceptibility are calculated for the relaxed structure applying the optimized lattice constant. We show that our calculated band structure agrees quantitatively very well with corresponding experimental data. It will be shown that for the calculation of optical properties, which are closely related to the corresponding electronic structure our results are an essential precondition. [1] P. Pust et al., Nature Mat. 13, 891 (2014)