Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale

S. Monaghan, J. C. Greer, S. D. Elliott

Research output: Journal PublicationArticlepeer-review

22 Citations (Scopus)

Abstract

The hafnium and zirconium silicates, (M O2) x (Si O2) 1-x, with M=HfZr, are being considered as high- k gate dielectrics for field-effect transistors as a compromise between high permittivity and thermal stability during processing. Using atomic-scale models of silicates derived from hafnon/zircon, stability before and after simulated thermal annealing is calculated within a density-functional approach. These silicates are found to be thermodynamically unstable with respect to decomposition into Si O2 and M O2 (M=HfZr). Segregation mechanisms on the atomic scale are studied leading to an insight as to an why Si O2 -rich mixtures undergo spinodal decomposition and why, by contrast, M O2 -rich phases are metastable, decomposing below typical process temperatures.

Original languageEnglish
Article number114911
JournalJournal of Applied Physics
Volume97
Issue number11
DOIs
Publication statusPublished - 2005
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (all)

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