Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

The authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO2 band gap. To compare with measured defect levels, they determine total energy differences specific to the considered experiment. Their results show that the oxygen vacancy can consistently account for the defect levels observed in (Poole-Frenkel-type) trap assisted conduction, direct electron injection, and optical absorption experiments.