It has been shown earlier that thermodynamic and kinetic driving forces exist for an isolated oxygen defect to segregate to Si:HfO2 interfaces. In the present work, using the first principles calculations, we show that the accumulation of multiple point defects (O vacancies and interstitials) at Si:HfO2 interfaces is also thermodynamically favored and this preference is relatively insensitive to the areal density of interfacial defects. These results indicate that the O point defect chemistry can provide a rationale for the formation of interfacial phases.

Topics
Density functional theory, First-principle calculations, Epitaxy, General topology, Generalized gradient approximations, Chemical elements, Crystallographic defects, Crystal lattices, Stoichiometry, Chemical bonding
© 2008 American Institute of Physics.
2008
American Institute of Physics
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