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

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

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 spectr...

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Veröffentlicht in:Nanotechnology 2018-03, Vol.29 (19), p.194001-194001
Hauptverfasser: Perevalov, T V, Islamov, D R, Gritsenko, V A, Prosvirin, I P
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calculations
charge localization
electronic structure
ferroelectrics
oxygen vacancy
XPS
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container_end_page 194001
container_issue 19
container_start_page 194001
container_title Nanotechnology
container_volume 29
creator Perevalov, T V
Islamov, D R
Gritsenko, V A
Prosvirin, I P
description 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.
doi_str_mv 10.1088/1361-6528/aaacb1
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subjects calculations
charge localization
electronic structure
ferroelectrics
oxygen vacancy
XPS
title Electronic structure of stoichiometric and oxygen-deficient ferroelectric Hf0.5Zr0.5O2
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