Influence of oxygen vacancies on the spontaneous polarisation and piezoelectricity of ZnO: a first-principles study
by Haibo Niu; Guangde Chen; Youzhang Zhu; Yelong Wu; Honggang Ye
International Journal of Nanomanufacturing (IJNM), Vol. 15, No. 4, 2019

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.

Online publication date: Wed, 02-Oct-2019

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