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Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

  • Peter Broqvist (a1) and Alfredo Pasquarello (a2)

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.

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