Interfacial oxide growth in silicon/high-k oxide interfaces: First principles modeling of the Si-HfO2 interface

Research output: Contribution to journalArticleScientificpeer-review


Research units

  • University College London


We have performed first principles calculations to investigate the structure and electronic properties of several different Si–HfOx interfaces. The atomic structure has been obtained by growing HfOx layer by layer on top of the Si(100) surface and repeatedly annealing the structure using ab initio molecular dynamics. The interfaces are characterized via their geometric and electronic properties, and also using electron transport calculations implementing a finite element based Green’s function method. We find that in all interfaces, oxygen diffuses towards the interface to form a silicon dioxide layer. This results in the formation of dangling Hf bonds in the oxide, which are saturated either by hafnium diffusion or Hf–Si bonds. The generally poor performance of these interfaces suggests that it is important to stabilize the system with respect to lattice oxygen diffusion.


Original languageEnglish
Article number043708
Pages (from-to)1-7
Number of pages7
JournalJournal of Applied Physics
Issue number4
Publication statusPublished - 2006
MoE publication typeA1 Journal article-refereed

    Research areas

  • High-k, model

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