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© 2015 AIP Publishing LLC.Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at the operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour.
Author(s): Dawson JA, Guo Y, Robertson J
Publication type: Article
Publication status: Published
Journal: Applied Physics Letters
Year: 2015
Volume: 107
Issue: 12
Online publication date: 25/09/2015
Acceptance date: 01/09/2015
ISSN (print): 0003-6951
Publisher: American Institute of Physics Inc.
URL: https://doi.org/10.1063/1.4931751
DOI: 10.1063/1.4931751
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