In this work we have investigated the formation and migration of Hf vacancies in a Si:HfO2 heterostructure based on first principles calculations. Our calculations indicate that Hf vacancies tend to diffuse from bulk HfO2 to the Si:HfO2 interface and that it is energetically favorable for Si atoms to fill the interfacial Hf vacancies. These results provide a plausible mechanism of the formation of interfacial Hf silicates.

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