IMF2017

The properties of a potentially new class of ferroelectric materials based on wurtzite-structured ZnO thin films are examined using first-principles calculations. Theoretical P-E hysteresis loops were calculated using the fixed-D method for both unstrained and (biaxially) strained single crystals. Ferroelectric polarization switching in ZnO (S.G. P6₃mc) is shown to occur via an intermediate non-polar structure with centrosymmetric P6₃/mmc symmetry by displacement of cations relative to anions in the long-axis direction. The calculated coercive electric field (E_c) for polarization switching was estimated to be 7.2 MV/cm for defect-free monocrystalline ZnO. During switching, the short- and long-axis lattice parameters expand and contract, respectively. The large structural distortion required for switching may explain why ferroelectricity in this compound has not been reported experimentally for pure ZnO. Applying an epitaxial tensile strain parallel to the basal plane is shown to be effective in lowering E_c during polarization, with a 5% biaxial expansion resulting in a decrease of E_c to 3.5 MV/cm. Comparison with calculated values for conventional ferroelectric materials suggests that ferroelectric polarization switching of wurtzite-structured ZnO may be achievable by preparing high-quality ZnO thin films with suitable strain levels and low defect concentrations.