Impurity segregation and ordering in Si/ SiO2 / HfO2 structures

A. G. Marinopoulos, K. Van Benthem, Sergey Rashkeev, S. J. Pennycook, S. T. Pantelides

Research output: Contribution to journalArticle

14 Citations (Scopus)


We use first-principles calculations and experimental data to demonstrate that impurity segregation at heterointerfaces is governed by several factors. In particular, Hf impurities avoid the Si-SiO2 interface when present in the SiO2 side, might segregate if present in the Si side, but do not cross into SiO2. Substitutional Hf impurities in SiO2, as revealed by a through-focal series of Z -contrast images, act as markers for Si sites, suggesting ordering in the first two Si planes of the amorphous SiO2. Finally, we show that dopants in Si segregate at the interface by adopting several distinct configurations and also do not cross into SiO2.

Original languageEnglish
Article number195317
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number19
Publication statusPublished - 15 May 2008
Externally publishedYes


ASJC Scopus subject areas

  • Condensed Matter Physics

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