On the metal/ZnO contacts in a sliding-bending piezoelectric nanogenerator

Highlights: • New molecular insights into the metal/ZnO contact in a PENG are revealed. • Distinct atomistic piezoelectric potential distributions are identified. • Robust mechanical contact at metal/ZnO interface is confirmed. We carry out molecular dynamics (MD) simulations and analyze the piezoelectric and mechanical properties of a ZnO nanowire (NW) under mechanical bending in a sliding-bending piezoelectric nanogenerator. The computational model contains a vertically aligned ZnO NW along the [0001] direction and a Pt (111) metal tip. MD simulations are performed to mimic the interfacial sliding dynamics of an atomic force microscope (AFM) metal tip sliding over a ZnO NW. Ionic charges for Zn and O in the ZnO NW are used to calculate the piezoelectric potential distributions in a grid-point matrix. Simulation results reveal the very detailed distributions of the piezoelectric potential within the ZnO NW, which are different from the continuum field theory predictions. The very similar variations of the lateral friction and contact forces versus the sliding distance of the AFM metal tip over the ZnO NW during repeated forward-backward sliding suggest that the metal/ZnO contact is robust. Moreover, the substantial contact area at the metal/ZnO interface suggests that a Schottky contact should be established at the interface, which needs further investigations.