Skip to main content Accessibility help
×
Home

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

  • Dae-Hyun Kim (a1), Dae-Hee Kim (a2), Seo Hwa-Il (a3), Ki-Young Kim (a4) and Yeong-Cheol Kim (a5)...

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.

Copyright

References

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

Keywords

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

  • Dae-Hyun Kim (a1), Dae-Hee Kim (a2), Seo Hwa-Il (a3), Ki-Young Kim (a4) and Yeong-Cheol Kim (a5)...

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed