Enhancement of piezoelectric constants induced by cation-substitution and two-dimensional strain effects on ZnO predicted by density functional perturbation theory

Using density functional perturbation theory, we investigated the effect of various substitutional dopant elements and in-plane strain on the piezoelectric properties of ZnO. The piezoelectric stress constant e(33) of doped ZnO was found to depend on the formal charge of the substitutional dopant. By decomposing the piezoelectric stress constant e(33) into the individual atomic contributions, the change in the piezoelectric properties was found to originate from a change in the coupling between the atomic displacement and the strain. Furthermore, we found that in-plane tensile strain along the a axis, which is specific to the thin film, can enhance the piezoelectric constant of ZnO. A phase transition from wurtzite to h-BN-type structure was found to occur with increasing in-plane tensile. The piezoelectric strain constant d(33) was predicted to reach similar to 200 pC/N for 2.78 at. % V-substituted ZnO at 5.5% in-plane strain, just before the phase transition. These theoretical results suggest that the piezoelectric constant of ZnO can be enhanced by controlling the in-plane strain via selection of the substrate material and dopant element. (C) 2016 AIP Publishing LLC.