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Atomic and electronic structure of oxygen polyvacancies in ZrO2. / Perevalov, T. V.; Islamov, D. R.

In: Microelectronic Engineering, Vol. 178, 25.06.2017, p. 275-278.

Research output: Contribution to journal › Article › peer-review

Harvard

Perevalov, TV & Islamov, DR 2017, 'Atomic and electronic structure of oxygen polyvacancies in ZrO2', Microelectronic Engineering, vol. 178, pp. 275-278. https://doi.org/10.1016/j.mee.2017.05.036

APA

Perevalov, T. V., & Islamov, D. R. (2017). Atomic and electronic structure of oxygen polyvacancies in ZrO2. Microelectronic Engineering, 178, 275-278. https://doi.org/10.1016/j.mee.2017.05.036

Vancouver

Perevalov TV, Islamov DR. Atomic and electronic structure of oxygen polyvacancies in ZrO2. Microelectronic Engineering. 2017 Jun 25;178:275-278. doi: 10.1016/j.mee.2017.05.036

Author

Perevalov, T. V. ; Islamov, D. R. / Atomic and electronic structure of oxygen polyvacancies in ZrO2. In: Microelectronic Engineering. 2017 ; Vol. 178. pp. 275-278.

BibTeX

@article{1d77f567180d4443bd3ebc67128b5709,
title = "Atomic and electronic structure of oxygen polyvacancies in ZrO2",
abstract = "We investigate oxygen-deficient crystalline zirconia using quantum-chemical simulation within the hybrid density functional theory. It was shown that the oxygen vacancy in ZrO2 is the amphoteric defects and it can act as the electron and hole trap. The most energetically favorable spatial configuration of oxygen polyvacancies in ZrO2 were calculated. It was found that each subsequent vacancy forms near the already existing one, and no more than 2 removed O atoms, related to Zr atom. The ability of oxygen polyvacancy to act as a conductive filament and to participate in the resistive switching is discussed.",
keywords = "Defect states, Density functional theory, Localization, Oxygen vacancy, Polyvacancy, Zirconia, DEFECTS, ZIRCONIA",
author = "Perevalov, {T. V.} and Islamov, {D. R.}",
year = "2017",
month = jun,
day = "25",
doi = "10.1016/j.mee.2017.05.036",
language = "English",
volume = "178",
pages = "275--278",
journal = "Microelectronic Engineering",
issn = "0167-9317",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Atomic and electronic structure of oxygen polyvacancies in ZrO2

AU - Perevalov, T. V.

AU - Islamov, D. R.

PY - 2017/6/25

Y1 - 2017/6/25

N2 - We investigate oxygen-deficient crystalline zirconia using quantum-chemical simulation within the hybrid density functional theory. It was shown that the oxygen vacancy in ZrO2 is the amphoteric defects and it can act as the electron and hole trap. The most energetically favorable spatial configuration of oxygen polyvacancies in ZrO2 were calculated. It was found that each subsequent vacancy forms near the already existing one, and no more than 2 removed O atoms, related to Zr atom. The ability of oxygen polyvacancy to act as a conductive filament and to participate in the resistive switching is discussed.

AB - We investigate oxygen-deficient crystalline zirconia using quantum-chemical simulation within the hybrid density functional theory. It was shown that the oxygen vacancy in ZrO2 is the amphoteric defects and it can act as the electron and hole trap. The most energetically favorable spatial configuration of oxygen polyvacancies in ZrO2 were calculated. It was found that each subsequent vacancy forms near the already existing one, and no more than 2 removed O atoms, related to Zr atom. The ability of oxygen polyvacancy to act as a conductive filament and to participate in the resistive switching is discussed.

KW - Defect states

KW - Density functional theory

KW - Localization

KW - Oxygen vacancy

KW - Polyvacancy

KW - Zirconia

KW - DEFECTS

KW - ZIRCONIA

UR - http://www.scopus.com/inward/record.url?scp=85019938276&partnerID=8YFLogxK

U2 - 10.1016/j.mee.2017.05.036

DO - 10.1016/j.mee.2017.05.036

M3 - Article

AN - SCOPUS:85019938276

VL - 178

SP - 275

EP - 278

JO - Microelectronic Engineering

JF - Microelectronic Engineering

SN - 0167-9317

ER -

ID: 10187822