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HL: Fachverband Halbleiterphysik
HL 48: ZnO: Devices
HL 48.6: Talk
Wednesday, March 16, 2011, 11:30–11:45, POT 151
First principles calculation of Auger recombination rates in ZnMgO — •Markus Heinemann and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392 Giessen, Germany
The variation of the band gap in Zn1−xMgxO with the Mg concentration x may open a channel for non-radiative recombination mechanisms. We use density functional theory to investigate the possibility of band-to-band Auger transitions in wurtzite Zn1−xMgxO alloys for 0≤ x≤ 1. Auger recombination rates for different Mg concentrations are computed by two different ways: (1) by interpolating the band structure and transition matrix elements from ab initio calculations of bulk ZnO, Zn0.5Mg0.5O, and MgO primitive cells, and (2) by using a supercell approach. We find that inter-band Auger recombination becomes possible at Mg concentrations ≳ 50 % where ZnMgO has not been reported to exist in a stable wurtzite phase.