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

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

Addresses: Department of Physics, Xi'an Jiaotong University City College, Xi'an, 710018, China ' Department of Applied Physics, Xi'an Jiaotong University, Xi'an, 710049, China ' Department of Physics, Xi'an Jiaotong University City College, Xi'an, 710018, China ' Department of Applied Physics, Xi'an Jiaotong University, Xi'an, 710049, China ' Department of Applied Physics, Xi'an Jiaotong University, Xi'an, 710049, China

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.

Keywords: oxygen vacancy; spontaneous polarisation; piezoelectric constants; berry phase; maximally localised wannier functions; first principles.

DOI: 10.1504/IJNM.2019.102696

International Journal of Nanomanufacturing, 2019 Vol.15 No.4, pp.369 - 380

Received: 03 May 2017
Accepted: 26 Oct 2017
Published online: 02 Oct 2019 *

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