Structure and electrical levels of point defects in monoclinic zirconia

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© 2001 American Physical Society (APS). This is the accepted version of the following article: Foster, A. S. & Sulimov, V. B. & Lopez Gejo, F. & Shluger, A. L. & Nieminen, Risto M. 2001. Structure and electrical levels of point defects in monoclinic zirconia. Physical Review B. Volume 64, Issue 22. 224108/1-10. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.224108, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.64.224108.
Journal Title
Journal ISSN
Volume Title
School of Science | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2001
Major/Subject
Mcode
Degree programme
Language
en
Pages
224108/1-10
Series
Physical Review B, Volume 64, Issue 22
Abstract
We performed plane wave density functional theory (DFT) calculations of formation energies, relaxed structures, and electrical levels of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. The atomic structures of positively and negatively charged vacancies and interstitial oxygen atoms are also investigated. The ionization energies and electron affinities of interstitial oxygen atoms and oxygen vacancies in different charge states are calculated with respect to the bottom of the zirconia conduction band. Using the experimental band offset values at the interface of ZrO2 films grown on silicon, we have found the positions of defect levels with respect to the bottom of silicon conduction band. The results demonstrate that interstitial oxygen atoms and positively charged oxygen vacancies can trap electrons from the bottom of the zirconia conduction band and from silicon. Neutral oxygen vacancy serves as a shallow hole trap for electrons injected from the silicon valence band. The calculations predict negative U for the O− center and stability of V+ centers with respect to disproportionation into V2+ and V0 in monoclinic zirconia.
Description
Keywords
zirconia, oxygen, density functional theory
Other note
Citation
Foster, A. S. & Sulimov, V. B. & Lopez Gejo, F. & Shluger, A. L. & Nieminen, Risto M. 2001. Structure and electrical levels of point defects in monoclinic zirconia. Physical Review B. Volume 64, Issue 22. 224108/1-10. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.64.224108.