First-principle investigation of the hydroxylation of zirconia and hafnia surfaces

I. M. IskandarovaCorresponding Author Contact Information, E-mail The Corresponding Author, a, A. A. Knizhnika, E. A. Rykovaa, A. A. Bagatur'yantsa, B. V. Potapkina and A. A. Korkinb

a Kinetic Technologies, Ltd., 1 Kurchatov Sq., Moscow 123182, Russia
b DigitalDNA Labs Semiconductor Products Sector, Motorola Inc., MD EL722, 2100 E Elliot Road, Tempe, AZ 85284, USA

Available online 1 July 2003.


First-principle calculations demonstrate that the adsorption energies of water on the (001) and (101) surfaces of tetragonal zirconia (t-ZrO2) and on the (001) surface of monoclinic zirconia and hafnia (m-ZrO2 and m-HfO2) strongly depend on the surface hydroxylation degree. It is found that the fully hydroxylated t-ZrO2(001) surface undergoes a 2×2 reconstruction. The influence of surface dipole–dipole interactions on the calculated adsorption energy is discussed.

Author Keywords: First principle calculations; ALD modeling; Water adsorption; Zirconia; Hafnia

Corresponding Author Contact InformationCorresponding author.