Publication

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

Alfredo Pasquarello, Peter Broqvist
2007
Conference Papers

Abstract

We study structural and electronic properties of the oxygen vacancy in monoclinic HfO 2 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.

Official source

https://infoscience.epfl.ch/entities/publication/5532164f-05ca-448f-a3c5-adbe64006ea1

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Structural and electronic properties of oxygen vacancies in monoclinic HfO2

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