Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-11-25T15:28:50.186Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 The International Technology Roadmap for Semiconductors, 1999 (Semiconductor Industry Association, San Jose, CA, 1999), pp. 105–141.Google Scholar
2 Wilk, G. D., Wallace, R. M., and Anthony, J. M., J. Appl. Phys. 89, 5243 (2001) and references therein.Google Scholar
3 Hubbard, K. J., Schlom, D. G., J. of Mater. Res. 11, 2757 (1996) and references therein.Google Scholar
4 Haeni, J., Schlom, D.G., MRS Bulletin, 27, 198 (2002).Google Scholar
5 Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993).Google Scholar
6 Kresse, G. and Hafner, J., Phys. Rev. B 48, 13115 (1993).Google Scholar
7 Kresse, G., Fürthmuller, J., J. Comput. Mater. Sci. 6, 15 (1996).Google Scholar
8 Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J. and Fiolhais, C., Phys. Rev. B 46, 6671 (1992).Google Scholar
9 Monkhorst, H. J., Pack, J.D., Phys. Rev. B 13, 5188 (1976).Google Scholar
10 Vanderbilt, D., Phys. Rev. B 41, 7892 (1990).Google Scholar
11 Kresse, G., Hafner, J., Phys, J..: Condens. Matter 6, 8245 (1994).Google Scholar
12 McCullough, J. D., Trueblood, K.N., Acta. Cryst. 12, 507 (1959).Google Scholar
13 Villars, P. and Calvert, L. D., Pearson's Handbook of Crystallographic Data for Intermetallic Phases, vol. 3, American Society for Metals (Metals Park) 1985.Google Scholar
14 Robinson, K., Gibbs, G.V., Ribbe, P.H., Amer. Mineral. 56, 782 (1971).Google Scholar
15 Chase, M.W., NIST-JANAF Thermochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph No. 9, 1998.Google Scholar
16 Barin, I., Thermochemical Data of Pure Substances, 3rd Ed., Vol. I and Vol. II (VCH, Wienheim, 1995).Google Scholar
17 Meschel, S. V. and Kleppa, O. J., J. Alloys Compounds 274, 193 (1998).Google Scholar
18 Meschel, S. V. and Kleppa, O. J., J. Alloys Compounds 280, 231 (1998).Google Scholar