Structural properties of defected ZnO nanoribbons under uniaxial strain: Molecular dynamics simulations

•Defect position, type, edge geometry, and temperature play role in ZnO nanoribbons.•The atoms around the defect migrate toward the defect site with NoPBC.•The ZnO nanoribbons keep their graphene-like honeycomb structures with PBC.•The defected zigzag models exhibit more stable features with NoPBC.•The defected armchair models exhibit more stable features with PBC.

Structural properties of various type and position defected zinc oxide nanoribbons with armchair and zigzag edges have been investigated via classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. A uniaxial strain has been applied to the generated ZnO nanostructures at two different temperatures of 1 K and 300 K. It has been found that ZnO nanoribbons under strain application exhibit a structural change depending on the temperature; the position and type of the defect; and the edge geometries of the nanoribbons.