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Proceedings Paper

First principles calculations of interactions of ZrCl4 precursors with the bare and hydroxylated ZrO2 surfaces
Author(s): I. M. Iskandarova; A. A. Knizhnik; A. A. Bagatur'yants; B. V. Potapkin; A. A. Korkin
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Paper Abstract

First-principles calculations have been performed to determine the structures and relative energies of different zirconium chloride groups chemisorbed on the tetragonal ZrO2(001) surface and to study the effects of the surface coverage with metal chloride groups and the degree of hydroxylation on the adsorption energies of metal precursors. It is shown that the molecular and dissociative adsorption energies of the ZrCl4 precursor on the bare t-ZrO2(001) surface are too small to hold ZrCl4 molecules on the surface during an atomic layer deposition (ALD) cycle at temperatures higher than 300°C. On the contrary, it has been found that molecular adsorption on the fully hydroxylated zirconia surface leads to the formation of a stable adsorbed complex. This strong adsorption of ZrCl4 molecules can lead to a decrease in the film growth rate of the ALD process at lower temperatures (<200°C). The energies of interaction between adsorbed ZrCl4 groups at a 50% surface coverage has been found to be relatively small, which explains the maximum film growth rate observed in the ZrCl4:H2O ALD process. Moreover, we found that the adsorbed ZrCl4 precursors after hydrolysis give rise to very stable hydroxyl groups, which can be responsible for film growth at high temperatures (up to 900°C).

Paper Details

Date Published: 28 May 2004
PDF: 9 pages
Proc. SPIE 5401, Micro- and Nanoelectronics 2003, (28 May 2004); doi: 10.1117/12.558786
Show Author Affiliations
I. M. Iskandarova, Kinetic Technologies, Ltd. (Russia)
A. A. Knizhnik, Kinetic Technologies, Ltd. (Russia)
A. A. Bagatur'yants, Kinetic Technologies, Ltd. (Russia)
Photochemistry Ctr. (Russia)
B. V. Potapkin, Kinetic Technologies, Ltd. (Russia)
A. A. Korkin, Nano and Giga Solutions (United States)


Published in SPIE Proceedings Vol. 5401:
Micro- and Nanoelectronics 2003

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