Electronic Structure of Stoichiometric and Oxygen-Deficient Ferroelectric Hf0.5Zr0.5O2 Full article
Journal |
Nanotechnology
ISSN: 0957-4484 , E-ISSN: 1361-6528 |
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Output data | Year: 2018, Volume: 29, Number: 19, Article number : 194001, Pages count : 8 DOI: 10.1088/1361-6528/aaacb1 | ||||||||
Tags | ab initio calculations, charge localization, electronic structure, ferroelectrics, oxygen vacancy, XPS | ||||||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Science Foundation | 14-19-00192 |
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 energyfavorable 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.
Cite:
Perevalov T.V.
, Islamov D.R.
, Gritsenko V.A.
, Prosvirin I.P.
Electronic Structure of Stoichiometric and Oxygen-Deficient Ferroelectric Hf0.5Zr0.5O2
Nanotechnology. 2018. V.29. N19. 194001 :1-8. DOI: 10.1088/1361-6528/aaacb1 WOS Scopus РИНЦ
Electronic Structure of Stoichiometric and Oxygen-Deficient Ferroelectric Hf0.5Zr0.5O2
Nanotechnology. 2018. V.29. N19. 194001 :1-8. DOI: 10.1088/1361-6528/aaacb1 WOS Scopus РИНЦ
Dates:
Submitted: | Nov 29, 2017 |
Accepted: | Feb 2, 2018 |
Published online: | Mar 13, 2018 |
Published print: | May 11, 2018 |
Identifiers:
Web of science | WOS:000427399300001 |
Scopus | 2-s2.0-85044050261 |
Elibrary | 35535327 |
Chemical Abstracts | 2018:2225744 |
OpenAlex | W2791805858 |