Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study

Haibo Niu; Guangde Chen; Youzhang Zhu; Yelong Wu; Honggang Ye

doi:10.1504/IJNM.2019.102696

Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study

Haibo Niu
, Guangde Chen
, Youzhang Zhu
, Yelong Wu
, Honggang Ye

School of Physics

Xi'an Jiaotong University

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

3 Scopus citations

Abstract

By using the Berry phase method, influence of oxygen vacancy (V_o) on the polarisation property of ZnO has been investigated. Calculated results indicate that the spontaneous polarisation, the piezoelectric constants e₃₁ and e₃₃ are very sensitive to the concentration and distribution of V_o. The absolute values of them decrease nonlinearly as V_o concentration increases. At the same concentration, non-uniform distribution of V_o is favoured in energy, and can enhance the impact on spontaneous polarisation and e₃₁. 1.56% V_o-V_o complex can even reverse the orientation of the spontaneous polarisation, while the case for e₃₃ is opposite, the influence is weakened. These findings suggest that the polarisation property of ZnO might be adjusted by controlling the point defects.

Original language	English
Pages (from-to)	369-380
Number of pages	12
Journal	International Journal of Nanomanufacturing
Volume	15
Issue number	4
DOIs	https://doi.org/10.1504/IJNM.2019.102696
State	Published - 2019

Keywords

Berry phase
First principles
Maximally localised wannier functions
Oxygen vacancy
Piezoelectric constants
Spontaneous polarisation

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10.1504/IJNM.2019.102696

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title = "Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study",

abstract = "By using the Berry phase method, influence of oxygen vacancy (Vo) on the polarisation property of ZnO has been investigated. Calculated results indicate that the spontaneous polarisation, the piezoelectric constants e31 and e33 are very sensitive to the concentration and distribution of Vo. The absolute values of them decrease nonlinearly as Vo concentration increases. At the same concentration, non-uniform distribution of Vo is favoured in energy, and can enhance the impact on spontaneous polarisation and e31. 1.56\% Vo-Vo complex can even reverse the orientation of the spontaneous polarisation, while the case for e33 is opposite, the influence is weakened. These findings suggest that the polarisation property of ZnO might be adjusted by controlling the point defects.",

keywords = "Berry phase, First principles, Maximally localised wannier functions, Oxygen vacancy, Piezoelectric constants, Spontaneous polarisation",

author = "Haibo Niu and Guangde Chen and Youzhang Zhu and Yelong Wu and Honggang Ye",

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pages = "369--380",

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TY - JOUR

T1 - Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO

T2 - A first-principles study

AU - Niu, Haibo

AU - Chen, Guangde

AU - Zhu, Youzhang

AU - Wu, Yelong

AU - Ye, Honggang

PY - 2019

Y1 - 2019

N2 - By using the Berry phase method, influence of oxygen vacancy (Vo) on the polarisation property of ZnO has been investigated. Calculated results indicate that the spontaneous polarisation, the piezoelectric constants e31 and e33 are very sensitive to the concentration and distribution of Vo. The absolute values of them decrease nonlinearly as Vo concentration increases. At the same concentration, non-uniform distribution of Vo is favoured in energy, and can enhance the impact on spontaneous polarisation and e31. 1.56% Vo-Vo complex can even reverse the orientation of the spontaneous polarisation, while the case for e33 is opposite, the influence is weakened. These findings suggest that the polarisation property of ZnO might be adjusted by controlling the point defects.

AB - By using the Berry phase method, influence of oxygen vacancy (Vo) on the polarisation property of ZnO has been investigated. Calculated results indicate that the spontaneous polarisation, the piezoelectric constants e31 and e33 are very sensitive to the concentration and distribution of Vo. The absolute values of them decrease nonlinearly as Vo concentration increases. At the same concentration, non-uniform distribution of Vo is favoured in energy, and can enhance the impact on spontaneous polarisation and e31. 1.56% Vo-Vo complex can even reverse the orientation of the spontaneous polarisation, while the case for e33 is opposite, the influence is weakened. These findings suggest that the polarisation property of ZnO might be adjusted by controlling the point defects.

KW - Berry phase

KW - First principles

KW - Maximally localised wannier functions

KW - Oxygen vacancy

KW - Piezoelectric constants

KW - Spontaneous polarisation

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DO - 10.1504/IJNM.2019.102696

M3 - 文章

AN - SCOPUS:85073384665

SN - 1746-9392

VL - 15

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JO - International Journal of Nanomanufacturing

JF - International Journal of Nanomanufacturing

IS - 4

ER -

Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: A first-principles study

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Keywords

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