Large electromechanical response in ZnO and its microscopic origin

Dileep Karanth and Huaxiang Fu
Phys. Rev. B 72, 064116 – Published 23 August 2005

Abstract

The electromechanical coefficient d33 of wurtzite ZnO is determined by direct first-principles density functional calculations which are performed for solids under finite electric fields. Our theoretical d33 value of 12.84pCN turns out to be in good agreement with experiment. This electromechanical response in ZnO (which is the largest among the known tetrahedral semiconductors) is found to originate from the strong coupling between strain and polarization, namely, a notably large β parameter. We further show that the electromechanical response in wurtzite semiconductors bears a previously unknown resemblance to the polarization rotation mechanism in ferroelectric Pb(ZnNb)O3PbTiO3 and Pb(MgNb)O3PbTiO3 single-crystal solid solutions. Our results demonstrate that, different from what is commonly believed, the main effect of electric fields in wurtzite semiconductors is not to elongate the polar chemical bonds, but to rotate those bonds that are non-collinear with the polar axis. This finding also suggests that the electromechanical response in wurtzite materials is governed mainly by the ease of bond bending, which may provide an useful scheme for designing better piezoelectric semiconductors with enhanced performance.

    • Received 13 May 2005

    DOI:https://doi.org/10.1103/PhysRevB.72.064116

    ©2005 American Physical Society

    Authors & Affiliations

    Dileep Karanth and Huaxiang Fu

    • Department of Physics, University of Arkansas, Fayetteville, Arkansas 72701, USA

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    Issue

    Vol. 72, Iss. 6 — 1 August 2005

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