Diffusion of O vacancies near Si:Hf O2 interfaces: An ab initio investigation

C. Tang, B. Tuttle, R. Ramprasad

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48 Scopus citations


The tendency of oxygen vacancies to diffuse and segregate to the Si:Hf O2 interface is evaluated by performing first principles vacancy formation and migration energy calculations at various distances from the interface. These computations indicate that strong thermodynamic and kinetic driving forces exist for the segregation of oxygen vacancies to the interface, providing for a mechanism for the subsequent formation of interfacial phases.

Original languageEnglish (US)
Article number073306
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number7
StatePublished - Aug 13 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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