First-principles modeling of intrinsic and extrinsic defects in γ-Al2O3

Sankaran, K.; Pourtois, G.; Degraeve, R.; Zahid, M. B.; Rignanese, G.-M.; Van Houdt, J.
November 2010
Applied Physics Letters;11/22/2010, Vol. 97 Issue 21, p212906
Academic Journal
The electronic properties of a set of intrinsic and extrinsic point defects in γ-Al2O3 are investigated using quasiparticle calculations within the G0W0 approximation. We find that the electronic signature of atomic vacancies lie deep in the band gap, close to the top of the valence band edge. The introduction of C, Si, and N impurities induces defective levels that are located close to the conduction band edge and near the middle of the band gap of the oxide. The comparison with electrical measurements reveals that the energy levels of some of these defects match with the electronic fingerprint of the defects reported in γ-Al2O3 based nonvolatile memories.


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