Piezoelectric, elastic, Infrared and Raman behavior of ZnO wurtzite under pressure from periodic DFT calculations

•Direct and converse piezoelectric constants increase with pressure applied.•The major response of direct piezoelectric constants is along to z-direction.•Electronic properties did not change with increase of pressure.

The influence of pressure on elastic, piezoelectric (total and clamped-ion contribution), dielectric constants, Infrared and Raman spectra, and topological properties of ZnO wurtzite structure was carried out via periodic DFT/B3LYP methodology. The computational simulation indicated that, as the pressure increases, the structure becomes more rigid and an enhancement of the direct piezoelectric response along the z-direction was observed. Bader topological analysis and Hirshfeld-I charges showed a slight increase in the ionic character of Zn-O bond. Besides that, changes in the piezoelectric response are mainly due to the approach between Zn and O than to charge transfer phenomena among the two atoms. Pressure induces a sensitive displacement in the Infrared and Raman frequencies and a decrease of the E2 mode. Nevertheless, the increase of pressure does not lead to a change in the semiconductor character, which proves that the ZnO support high pressures and can be applied in different devices.

Graphical abstractDFT/B3LYP was performed to evaluate the structural and electronic properties, elastic, piezoelectric and dielectric constants, Infrared and Raman spectra of ZnO wurtzite under pressure.Download high-res image (158KB)Download full-size image