Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 11: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge II (joint session O/CPP/DS/TT)

O 11.9: Vortrag

Montag, 1. April 2019, 17:00–17:15, H9

Luminescence of β-SiAlON:Eu2+ phosphors: DFT study — •Saleem Ayaz Khan1, Ondrej Sipr1, Robin Niklaus2, Wolfgang Schnick2, and Jan Minar11University of West Bohemia, Pilsen, Czech Republic — 2LMU Munich, Germany

Highly efficient phosphor-converted light-emitting diodes (pc-LEDs)are popular in lighting and high-tech electronics applications[1]. Among them β-SiAlON:Eu2+ stands out as a promising narrow-band green phosphor for white-LEDs applications exhibiting good thermal and chemical stabilities. Photoluminescent properties of this material can be tuned by introducing the disorder at various sublattices. To understand the mechanism behind this effect, we performed a systematic study of electronic structure and photoluminescence properties of β-SiAlON:Eu2+. The calculations were done within the ab-initio fully relativistic full-potential framework. The disorder was treated by employing both the supercell approach and the coherent potential approximation (CPA). The Stokes shifts were calculated from differences of total energies of the ground and excited states of β-SiAlON:Eu2+. The main focus is on monitoring how the Al and O content and Eu2+ activator concentrations influence the local β-Si3N4 electronic structure and how this may be used to tune photoluminescence properties.

[1] Z. Wang, W. Ye, Iek-H. Chu, and S. P. Ong, Chem. Mater., 28, 8622 (2016).

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