Molecular dynamics simulations of the stability of and defects in ZnO nanosheets

The stability and defect formation during the relaxation of zinc oxide nanosheets were studied by molecular dynamics simulations. During the relaxation, an initial flat nanosheet bent to form a curved sheet with approximately a constant radius of curvature. It was found that there was a critical thickness, above which a defect-free nanosheet was formed while below which a defected nanosheet was formed. Two types of defects were found, which resulted from the passage of a perfect dislocation and a partial dislocation, respectively. Energetic analysis based on the continuum framework was also performed and compared favorably with the molecular dynamics simulation results.