First-principles study of strain-electronic interplay in ZnO: Stress and temperature dependence of the piezoelectric constants

We present a first-principles study of the relationship between stress, temperature, and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density-functional theory and density-functional linear response within the local-density approximation. We observe marked changes in the piezoelectric and dielectric constants when the material is distorted. This stress dependence is the result of strong, bond-length dependent hybridization between the O 2p and Zn 3d electrons. Our results indicate that fine tuning of the piezoelectric properties for specific device applications can be achieved by control of the ZnO lattice constant, for example by epitaxial growth on an appropriate substrate.