Phase transformation and its effect on the piezopotential in a bent zinc oxide nanowire

Most piezotronic nanodevices rely on the piezopotential generated by the bending of their component piezoelectric nanowires (NWs). The mechanical behaviours and piezopotential properties of zinc oxide (ZnO) NWs under lateral bending are investigated in this paper by using a multiscale modelling technique combining first-principles calculations, molecular dynamics simulations and finite-element calculations. Two phase transformation processes are successively found in ZnO NWs by increasing the bending force. As a result, the inner and outer surfaces of bent ZnO NWs transform from the parent wurtzite (WZ) structure to a hexagonal (HX) structure and a body-centred-tetragonal (BCT-4) structure, respectively. Different material properties are found among the WZ, BCT-4, and HX structures, which result in a significant change in the piezopotential distribution in bent ZnO NWs after the phase transformation. Meanwhile, the piezopotential generated in bent ZnO NWs can be enhanced by an order of magnitude due to the phase transformation. Moreover, a significant increase in the electronic band gap is found in the transformed HX structure, which implies that the phase transformation may also affect the piezopotential in bent ZnO NWs by modifying their semiconducting properties especially when the doping level of NWs is large.