Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interface

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Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2006
Major/Subject
Mcode
Degree programme
Language
en
Pages
043708/1-7
Series
Journal of Applied Physics, Volume 100, Issue 4
Abstract
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 hafniumdiffusion 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 diffusio
Description
Keywords
interface structure, silicon, hafnium, tunneling
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Citation
Hakala, M. H. & Foster, A. S. & Gavartin, J. L. & Havu, P. & Puska, M. J. & Nieminen, Risto M. 2006. Interfacial oxide growth at silicon/high-k oxide interfaces: First principles modeling of the Si–HfO[sub 2] interface. Journal of Applied Physics. Volume 100, Issue 4. 043708/1-7. ISSN 0021-8979 (printed). DOI: 10.1063/1.2259792.