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