Eur. Phys. J. Appl. Phys.
Volume 70, Number 2, May 2015
|Number of page(s)||7|
|Section||Semiconductors and Devices|
|Published online||19 May 2015|
Effect of oxygen vacancy and zinc interstitial on the spontaneous polarization of wurtzite ZnO: maximally localized Wannier functions analysis
Department of Applied Physics and the MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi’an Jiaotong University, Xi’an, Shaanxi
710049, P.R. China
2 Department of Physics, Xi’an Jiaotong University City College, Xi’an, Shaanxi 710018, P.R. China
a e-mail: email@example.com
Revised: 29 March 2015
Accepted: 2 April 2015
Published online: 19 May 2015
First-principles calculations are employed to obtain the maximally localized Wannier functions of wurtzite ZnO with O vacancy and Zn interstitial. Through analyzing the shape of Wannier functions and the distribution of Wannier function centers, the influence of O vacancy and Zn interstitial in different charge states on the spontaneous polarization are investigated. We found that polarization appears in 010 and  orientations when the defects are charged, and the absolute polarization value will get larger as the defect charge state increases. Neutral O vacancy decreases the spontaneous polarization along the [0 0 0 1] direction. For O vacancy in +1 and +2 charge states, an additional electronic field is introduced, and it results in a dramatic change in the electronic structure, which reverses the polarization. However, in the case of Zn interstitial in +2 charge state, we find that it is the ionic relaxation that plays a dominant role in the polarization reversal.
© EDP Sciences, 2015
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