Oxygen polyvacancies as conductive filament in zirconia: First principle simulation

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Abstract

The atomic and electronic structure of oxygen vacancy and polyvacancy in the cubic, tetragonal and monoclinic zirconium oxide were investigated using quantum-chemical density functional theory simulation. It is shown that the neutral oxygen vacancy in crystalline zirconia can act as electron and hole trap. An electron added to ZrO2 structure with the oxygen monovacancy has a bonding charge density character. The defect levels position as well as thermal and optical trap ionization energies are consisted with the previously defined experimentally values. Each subsequent vacancy is formed near the already existing one, and no more than 2 removed oxygen atoms are related to Zr atom. The levels from oxygen polyvacancies are distributed in the bandgap preferentially localized close to the monovacancy level. The ability of oxygen vacancy chain in crystalline ZrO2 to act as a conductive filament is discussed.

Original languageEnglish
Title of host publicationSEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 15: IN MEMORY OF SAMARES KAR
EditorsD Misra, S DeGendt, M Houssa, K Kita, D Landheer
PublisherElectrochemical Society, Inc.
Pages357-362
Number of pages6
Volume80
Edition1
ISBN (Electronic)9781607685395
ISBN (Print)978-1-62332-470-4
DOIs
Publication statusPublished - 1 Jan 2017
Event15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting - National Harbor, United States
Duration: 1 Oct 20175 Oct 2017

Publication series

NameECS Transactions
PublisherELECTROCHEMICAL SOC INC
Volume80
ISSN (Print)1938-5862

Conference

Conference15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting
CountryUnited States
CityNational Harbor
Period01.10.201705.10.2017

Keywords

  • ZRO2
  • DEFECTS

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