Hostname: page-component-cd9895bd7-8ctnn Total loading time: 0 Render date: 2024-12-27T02:18:40.941Z Has data issue: false hasContentIssue false
  • English
  • Français

Adsorption and Reaction Behaviors of Hf Precursor with Two Hydroxyls on Si(100): First Principles Study

Published online by Cambridge University Press:  31 January 2011

Dae-Hyun Kim ,
Dae-Hee Kim ,
Seo Hwa-Il ,
Ki-Young Kim  and
Yeong-Cheol Kim
Dae-Hyun Kim
Affiliation:
[email protected], Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Dae-Hee Kim
Affiliation:
[email protected], Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Seo Hwa-Il
Affiliation:
[email protected], Korea University of Technology and Education, School of Information Technology, Chonan, Korea, Republic of
Ki-Young Kim
Affiliation:
[email protected], Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Yeong-Cheol Kim
Affiliation:
[email protected], Korea University of Technology and Education, Department of Materials Engineering, Chonan, Korea, Republic of
Get access

Abstract

Density functional theory was used to investigate the adsorption and reaction of HfCl4 with two hydroxyls on Si (001)-2×1 surface in atomic layer deposition (ALD) process. When H2O molecules are adsorbed on Si (001) surface at room temperature, they are dissociated with hydrogens and hydroxyls. There are two dissociation pathways; inter-dimer dissociation and intra-dimer dissociation. The activation energies of these pathways can be converted to the reaction probabilities. It was approximately 2:1. We prepared a reasonable Si substrate which consisted of six inter-dimer dissociated H2O molecules and two intra-dimer dissociated H2O molecules. The HfCl4 must react with two hydroxyls to be a bulk-like structure. There were five reaction pathways where HfCl4 could react with two hydroxyls; inter-dimer, intra-dimer, cross-dimer, inter-row, and cross-row. Inter-row, inter-dimer and intra-dimer were relatively stable among the five reaction pathways based on the energy difference. The electron densities between O and Hf in these three reactions were higher than the others and they had shorter Hf-O and O-O bond lengths than the other two reaction pathways.

Keywords

simulationatomic layer depositionchemical reaction
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1155: Symposium C – CMOS Gate-Stack Scaling–Materials, Interfaces and Reliability Implications , 2009 , 1155-C09-14
Copyright
Copyright © Materials Research Society 2009

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 Wilk, G. D., Wallace, R.M., Anthony, J. M., J. Appl. Phys. 89, 5243 (2001)Google Scholar
2 Robertson, J., Rep. Prog. Phys. 69, 327 (2006)Google Scholar
3 Kukli, K., Ritala, M., Lu, J., harsta, A., and Leskela, M., J. Electronchem. Soc. 151, 189 (2004)Google Scholar
4 Kirsch, P. D., Quevedo-Lopez, M. A., Li, H. J., Senzaki, Y., Peterson, J. J., Song, S. C., Krishnan, S. A., Moumen, N., Barnett, J., Bersuker, G., Hung, P. Y., Lee, B. H., Lafford, T., Wang, Q., Gay, D., and Ekerdt, J. G., J. Appl. Phys. 99, 023508 (2006)Google Scholar
5 Willis, B. G., Mathew, A., Wielunski, L. S., and Opila, R. L., J. Phys. Chem. C. 112, 1994 (2008)Google Scholar
6 Tang, C., Tuttle, B., and Ramprasad, R., Phys. Rev. B. 76, 073306 (2007)Google Scholar
7 Kresse, G. and Hafner, J., Phys. Rev. B. 47, 558 (1993); ibid. 49, 14251 (1994).Google Scholar
8 Kresse, G. and Furthüller, J., Comput. Mat. Sci. 6, 15 (1996).Google Scholar
9 Kresse, G. and Furthüller, J., Phys. Rev. B. 54, 11169 (1996).Google Scholar
10 Kresse, G. and Joubert, D., Phys. Rev. B. 59, 1758 (1999).Google Scholar
11 Vanderbilt, D., Phys. Rev. B. 41, R7892 (1990).Google Scholar
12 Wood, D.M. and Zunger, A., J. Phys. A. 18, 1343 (1985).Google Scholar
13 Pulay, P., Chem. Phys. Lett. 73, 393 (1980).Google Scholar
14 Oh, H. C., Seo, H. I., and Kim, Y. C., 2008 MRS fall meeting (2008)Google Scholar
15 Kim, D. H., Seo, H. I. and Kim, Y.C., J. Kor. Vac. Soc. 18, 1 (2009)Google Scholar
16 Momma, K. and Izumi, F., J. Appl. Crystallogr. 41, 653 (2008).Google Scholar