@inproceedings{fc88de36f0f7449ba3aea700be4ff01d,
title = "Oxygen polyvacancies as conductive filament in zirconia: First principle simulation",
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.",
keywords = "ZRO2, DEFECTS",
author = "Perevalov, {T. V.} and Islamov, {D. R.}",
note = "Publisher Copyright: {\textcopyright} The Electrochemical Society.; 15th Symposium on Semiconductors, Dielectrics, and Metals for Nanoelectronics: In Memory of Samares Kar - 232nd ECS Meeting ; Conference date: 01-10-2017 Through 05-10-2017",
year = "2017",
month = jan,
day = "1",
doi = "10.1149/08001.0357ecst",
language = "English",
isbn = "978-1-62332-470-4",
volume = "80",
series = "ECS Transactions",
publisher = "Electrochemical Society, Inc.",
pages = "357--362",
editor = "D Misra and S DeGendt and M Houssa and K Kita and D Landheer",
booktitle = "SEMICONDUCTORS, DIELECTRICS, AND METALS FOR NANOELECTRONICS 15: IN MEMORY OF SAMARES KAR",
address = "United States",
edition = "1",
}