Electronic Structure of Oxygen Vacancies in the Orthorhombic Noncentrosymmetric Phase Hf0.5Zr0.5O2

被引：10

作者：

Perevalov, T. V. ^{[1
,2
]}

Gritsenko, V. A. ^{[1
,2
,3
]}

Islamov, D. R. ^{[1
,2
]}

Prosvirin, I. P. ^{[4
]}

机构：

[1] Russian Acad Sci, Rzhanov Inst Semicond Phys, Siberian Branch, Novosibirsk 630090, Russia

[2] Novosibirsk State Univ, Novosibirsk 630090, Russia

[3] Novosibirsk State Tech Univ, Novosibirsk 630073, Russia

[4] Russian Acad Sci, Boreskov Inst Catalysis, Siberian Branch, Novosibirsk 630090, Russia

来源：

JETP LETTERS | 2018年 / 107卷 / 01期

基金：

俄罗斯科学基金会;

关键词：

THIN-FILMS; ZRO2; POLYVACANCIES;

D O I：

10.1134/S0021364018010071

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The electronic structure of stoichiometric and oxygen-depleted Hf0.5Zr0.5O2 in the orthorhombic noncentrosymmetric phase has been studied by X-ray photoelectron spectroscopy and quantum-chemical simulation based on the density functional theory. It has been established that the ion-etching-induced peak in the photoelectron emission spectrum with the energy above the top of the o-Hf0.5Zr0.5O2 valence band is due to oxygen vacancies. A method of estimating the density of oxygen vacancies from the comparison of the experimental and theoretical photoelectron spectra of the valence band has been proposed. It has been established that oxygen polyvacancies in o-Hf0.5Zr0.5O2 are not formed: the energetically favorable spatial arrangement of oxygen vacancies in a crystal corresponds to noninteracting oxygen vacancies distant from each other.

引用

页码：55 / 60

页数：6

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