Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations

Kilic M. E., ERKOÇ Ş.

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, vol.16, no.2, pp.1506-1516, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 2
  • Publication Date: 2016
  • Doi Number: 10.1166/jnn.2016.10742
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1506-1516
  • Middle East Technical University Affiliated: Yes


Structural properties of defected zinc oxide nanosheets have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Different types of defects (vacancy, exchange, Stone Wales like, line defect and ring-like) at the central region have been considered for the nanosheets. Strain has been applied to the generated ZnO nanostructures along both x- and y-axes, which has been realized at two different temperatures, 1 and 300 K. It has been found that ZnO nanosheets following strain application undergo a structural change depending on the temperature, type of the defect and the absence or presence of periodic boundaries. The rate of strain applied also plays an important role in the structural properties of the defected ZnO nanosheets.