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Oxides, Silicides, and Silicates of Zirconium and Hafnium; Density Functional Theory Study

Published online by Cambridge University Press:  01 February 2011

Maciej Gutowski ,
John E. Jaffe ,
Chun-Li Liu ,
Matt Stoker  and
Anatoli Korkin
Maciej Gutowski
Affiliation:
Pacific Northwest National Laboratory Environmental Molecular Sciences Laboratory Theory, Modeling & Simulations Richland, WA 99352, USA Department of Chemistry, University of Gdańsk 80-952 Gdańsk, Poland
John E. Jaffe
Affiliation:
Pacific Northwest National Laboratory Environmental Molecular Sciences Laboratory Theory, Modeling & Simulations Richland, WA 99352, USA
Chun-Li Liu
Affiliation:
Advanced Process Development and External Research Laboratory, Motorola, Mesa, AZ 85202, USA
Matt Stoker
Affiliation:
Advanced Process Development and External Research Laboratory, Motorola, Mesa, AZ 85202, USA
Anatoli Korkin
Affiliation:
Advanced Process Development and External Research Laboratory, Motorola, Mesa, AZ 85202, USA
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Abstract

It is known that the chemistries of hafnium and zirconium are more nearly identical than for any other two congeneric elements. Thus, both zirconia and hafnia, with the dielectric constant K > 20, have emerged as potential replacements for silica (K = 3.9) as a gate dielectric. We report an important difference between the zirconia/Si and hafnia/Si interfaces based on density functional theory calculations with the Perdew-Wang 91 exchange-correlation functional on the oxides, silicides, and silicates of Zr and Hf. The zirconia/Si interface has been found to be unstable with respect to formation of silicides whereas the hafnia/Si interface is stable. The difference between the two interfaces results from the fact that HfO2 is more stable than ZrO2 (i.e. has a larger heat of formation from its constituent elements) by more than 53 kJ/mol. The hafnium silicides, on the other hand, are less stable than zirconium silicides by ca. 20 kJ/mol.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 716: Symposium B – Silicon Materials-Processing, Characterization, and Reliability , 2002 , B6.5
Copyright
Copyright © Materials Research Society 2002

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