Semiconductor Physics, Quantum Electronics & Optoelectronics, 25 (4), P. 362-371 (2022).
DOI: https://doi.org/10.15407/spqeo25.04.362

Characterization of adsorption properties inherent to zirconia dioxide for different positions of yttrium in the ZrO2–Y2O3 lattice

S.I. Lyubchykк1,2, S.B. Lyubchykк1,2, A.I. Lyubchykк2

1REQUIMTE, NOVA School of Science and Technology, University New of Lisbon, 2829-516 Caparica, Portugal
2DeepTechLab, Universidade Lusófona, Campo Grande, 376, 1749-024 Lisboa, Portugal


Abstract. Presented in this paper is theoretical studying redistribution of electric charges in the layer of a tetragonal plate of yttrium-stabilized zirconia based on the position of yttrium atom in the crystal lattice for both dry and humid ambient atmosphere. The density functional theory with local density approximation (DFT-LDA) has been employed for this modelling. Calculations have been performed for layer-by-layer electron density distribution over the thickness of an infinite plate 001 of yttrium-stabilized tetragonal zirconium dioxide, which show that a change in the position of stabilizing yttrium atom and its symmetry in the layer leads to changing the total energy of zirconium dioxide both for the dry 001 surface and for the hydrated one. It has been ascertained that the surface charge density for the 001-surface of an infinite tetragonal zirconia plate increases in proportion to the degree of hydration.

Keywords: zirconium dioxide, yttrium, local potential, total energy, hydrated surface.

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