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  4. Structural and electronic properties of oxygen vacancies in monoclinic HfO2
 
conference paper

Structural and electronic properties of oxygen vacancies in monoclinic HfO2

Broqvist, P.  
•
Pasquarello, Alfredo  orcid-logo
2007
Characterization of oxide/semiconductor interfaces for CMOS technologies

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.

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Broqvist_submit-full.pdf

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