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  4. Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation
 
research article

Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: A first-principles investigation

Capron, N.
•
Broqvist, P.  
•
Pasquarello, Alfredo  
2007
Applied Physics Letters

Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacancy, respectively. In the latter case, the migration preferentially occurs along one-dimensional pathways. A HfO2/SiO2 interface model is constructed to address O vacancy migration across high-kappa gate stacks. The vacancy is shown to stabilize in its neutral charge state upon entering the SiO2 layer.

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Migration of oxygen vacancy in HfO2 and across the HfO2 SiO2 interface A first-principles investigation.pdf

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