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Atomic and electronic structure of oxygen polyvacancies in ZrO<sub>2</sub>

Author:
T.V. Perevalov  D.R. Islamov  


Journal:
Microelectronic Engineering


Issue Date:
2017


Abstract(summary):

Abstract We investigate oxygen-deficient crystalline zirconia using quantum-chemical simulation within the hybrid density functional theory. It was shown that the oxygen vacancy in ZrO 2 is the amphoteric defects and it can act as the electron and hole trap. The most energetically favorable spatial configuration of oxygen polyvacancies in ZrO 2 were calculated. It was found that each subsequent vacancy forms near the already existing one, and no more than 2 removed O atoms, related to Zr atom. The ability of oxygen polyvacancy to act as a conductive filament and to participate in the resistive switching is discussed. Graphical abstract Image 1 Highlights • The defect levels position as well as thermal and optical ionization energies of oxygen vacancy in different charged states in m-ZrO 2 were defined. • The oxygen vacancy in m-ZrO 2 is an amphoteric defect and can act as the electron and hole trap. • An electron added to a structure with oxygen monovacancy distributed among two closest to each other Zr atoms forming a kind of Zr-Zr bond. • Each subsequent vacancy forms near the already existing one, and no more than 2 removed oxygen atoms, related to Zr atom. • The levels from oxygen polyvacancies are distributed in the band gap preferentially localized close to the monovacancy level.


Page:
275-275


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