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Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

Published online by Cambridge University Press:  01 February 2011

Peter Broqvist  and
Alfredo Pasquarello
Peter Broqvist
Affiliation:
peter.broqvist@epfl.ch, EPFL, SB-ITP-CSEA, EPFL SB ITP-CSEA, PPH 335 (Batiment PPH), Station 13, CH-1015 Lausanne, Lausanne, N/A, Switzerland, +41216935326, +412169
Alfredo Pasquarello
Affiliation:
alfredo.pasquarello@epfl.ch, Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics (ITP), Lausanne, CH-1015, Switzerland
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Abstract

We study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

Keywords

oxidedefectselectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 996: Symposium H – Characterization of Oxide/Semiconductor Interfaces for CMOS Technologies , 2007 , 0996-H01-08
Copyright
Copyright © Materials Research Society 2007

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