Modelling of point defects in monoclinic zirconia

Modelling of point defects in monoclinic zirconia

We present the results of plane wave density functional theory calculations of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. After calculating the incorporation energies and structures of interstitial oxygen atoms and formation energies of neutral oxygen vacancies, we consid...

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Veröffentlicht in:Journal of non-crystalline solids 2002-05, Vol.303 (1), p.101-107
Hauptverfasser: Foster, A.S., Sulimov, V.B., Lopez Gejo, F., Shluger, A.L., Nieminen, R.M.
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Sprache:eng
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Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Impurity and defect levels
Other nonmetals
Physics
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container_end_page 107
container_issue 1
container_start_page 101
container_title Journal of non-crystalline solids
container_volume 303
creator Foster, A.S.
Sulimov, V.B.
Lopez Gejo, F.
Shluger, A.L.
Nieminen, R.M.
description We present the results of plane wave density functional theory calculations of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. After calculating the incorporation energies and structures of interstitial oxygen atoms and formation energies of neutral oxygen vacancies, we consider the electron affinities and ionisation potentials of these defects. These properties are especially important at the silicon/oxide interface in MOSFET devices, where silicon may serve as an electron and hole source. The results demonstrate that interstitial oxygen atoms and positively charged oxygen vacancies can trap electrons if the electron source (band offset) is higher than ∼2 eV above the top of the zirconia valence band.
doi_str_mv 10.1016/S0022-3093(02)00974-2
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subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Exact sciences and technology
Impurity and defect levels
Other nonmetals
Physics
title Modelling of point defects in monoclinic zirconia
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