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

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dc.contributor.authorMonaghan, Scott
dc.contributor.authorGreer, James C.
dc.contributor.authorElliott, Simon D.
dc.contributor.funderScience Foundation Ireland
dc.contributor.funderEuropean Commission
dc.date.accessioned2017-07-12T09:07:46Z
dc.date.available2017-07-12T09:07:46Z
dc.date.issued2005-06-01
dc.description.abstractThe hafnium and zirconium silicates, (MO2)(x)(SiO2)(1-x), with M=Hf/Zr, 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 SiO2 and MO2 (M=Hf/Zr). Segregation mechanisms on the atomic scale are studied leading to an insight as to an why SiO2-rich mixtures undergo spinodal decomposition and why, by contrast, MO2-rich phases are metastable, decomposing below typical process temperatures.en
dc.description.sponsorshipEuropean Commission ("Information Society Technologies” programme of the European Community through the HIKE project)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid114911
dc.identifier.citationMonaghan, S., Greer, J. C. and Elliott, S. D. (2005) 'Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale', Journal of Applied Physics, 97(11), pp. 114911. doi: 10.1063/1.1926399en
dc.identifier.doi10.1063/1.1926399
dc.identifier.endpage9
dc.identifier.issn0021-8979
dc.identifier.issued11
dc.identifier.journaltitleJournal of Applied Physicsen
dc.identifier.startpage1
dc.identifier.urihttps://hdl.handle.net/10468/4231
dc.identifier.volume97
dc.language.isoenen
dc.publisherAIP Publishingen
dc.relation.urihttp://aip.scitation.org/doi/abs/10.1063/1.1926399
dc.rights© 2005 American Institute of Physics, This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Monaghan, S., Greer, J. C. and Elliott, S. D. (2005) 'Thermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scale', Journal of Applied Physics, 97(11), pp. 114911 and may be found at http://aip.scitation.org/doi/abs/10.1063/1.1926399en
dc.subjectTotal-energy calculationsen
dc.subjectWave basis-seten
dc.subjectGate dielectricsen
dc.subjectPhase-separationen
dc.subjectTransitionen
dc.subjectDioxideen
dc.subjectDiagramen
dc.subjectAlloysen
dc.subjectFilmsen
dc.subjectOxideen
dc.subjectZirconen
dc.subjectAnnealingen
dc.subjectAmorphous stateen
dc.subjectSilicaen
dc.subjectCrystal structureen
dc.titleThermal decomposition mechanisms of hafnium and zirconium silicates at the atomic scaleen
dc.typeArticle (peer-reviewed)en
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