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Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2. / Perevalov, T. V.; Islamov, D. R.; Gritsenko, V. A. et al.

In: Nanotechnology, Vol. 29, No. 19, 194001, 11.05.2018.

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

Harvard

Perevalov, TV, Islamov, DR, Gritsenko, VA & Prosvirin, IP 2018, 'Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2', Nanotechnology, vol. 29, no. 19, 194001. https://doi.org/10.1088/1361-6528/aaacb1

APA

Perevalov, T. V., Islamov, D. R., Gritsenko, V. A., & Prosvirin, I. P. (2018). Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2. Nanotechnology, 29(19), [194001]. https://doi.org/10.1088/1361-6528/aaacb1

Vancouver

Perevalov TV, Islamov DR, Gritsenko VA, Prosvirin IP. Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2. Nanotechnology. 2018 May 11;29(19):194001. doi: 10.1088/1361-6528/aaacb1

Author

Perevalov, T. V. ; Islamov, D. R. ; Gritsenko, V. A. et al. / Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2. In: Nanotechnology. 2018 ; Vol. 29, No. 19.

BibTeX

@article{3aa4937a031447248300b71bac9cc4b9,
title = "Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2",
abstract = "The electronic structure of oxygen-deficient Hf0.5Zr0.5O2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf0.5Zr0.5O2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf0.5Zr0.5O2: an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf0.5Zr0.5O2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.",
keywords = "ab initio calculations, charge localization, electronic structure, ferroelectrics, oxygen vacancy, XPS, THIN-FILMS, HFO2, ZRO2, INTERFACE, MECHANISM",
author = "Perevalov, {T. V.} and Islamov, {D. R.} and Gritsenko, {V. A.} and Prosvirin, {I. P.}",
year = "2018",
month = may,
day = "11",
doi = "10.1088/1361-6528/aaacb1",
language = "English",
volume = "29",
journal = "Nanotechnology",
issn = "0957-4484",
publisher = "IOP Publishing Ltd.",
number = "19",

}

RIS

TY - JOUR

T1 - Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2

AU - Perevalov, T. V.

AU - Islamov, D. R.

AU - Gritsenko, V. A.

AU - Prosvirin, I. P.

PY - 2018/5/11

Y1 - 2018/5/11

N2 - The electronic structure of oxygen-deficient Hf0.5Zr0.5O2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf0.5Zr0.5O2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf0.5Zr0.5O2: an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf0.5Zr0.5O2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

AB - The electronic structure of oxygen-deficient Hf0.5Zr0.5O2 in the non-centrosymmetric orthorhombic (ferroelectric) phase was investigated by means of x-ray photoelectron spectroscopy and first-principle density functional theory calculations. It was established that a peak in the photoelectron spectra observed at an energy above the valence band top of ferroelectric Hf0.5Zr0.5O2 in ion-etched samples was due to oxygen vacancies. A method for evaluating the oxygen vacancies concentration in the material from the comparison of experimental and theoretical photoelectron spectra of the valence band is proposed. It is found that oxygen polyvacancies are not formed in ferroelectric Hf0.5Zr0.5O2: an energy-favorable spatial arrangement of several oxygen vacancies in the crystal corresponds to the configuration formed by noninteracting vacancies distant from each other. The oxygen vacancies in five charged states were simulated. The electron levels in the bandgap caused by charged oxygen vacancies indicate that any type of oxygen vacancies in ferroelectric Hf0.5Zr0.5O2 can capture both electrons and holes, i.e. can act as an amphoteric localization center for charge carriers.

KW - ab initio calculations

KW - charge localization

KW - electronic structure

KW - ferroelectrics

KW - oxygen vacancy

KW - XPS

KW - THIN-FILMS

KW - HFO2

KW - ZRO2

KW - INTERFACE

KW - MECHANISM

UR - http://www.scopus.com/inward/record.url?scp=85044050261&partnerID=8YFLogxK

U2 - 10.1088/1361-6528/aaacb1

DO - 10.1088/1361-6528/aaacb1

M3 - Article

AN - SCOPUS:85044050261

VL - 29

JO - Nanotechnology

JF - Nanotechnology

SN - 0957-4484

IS - 19

M1 - 194001

ER -

ID: 12154741