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

Kilic M. E., ERKOÇ Ş.

CURRENT APPLIED PHYSICS, vol.14, no.1, pp.57-67, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 14 Issue: 1
  • Publication Date: 2014
  • Doi Number: 10.1016/j.cap.2013.10.009
  • Journal Name: CURRENT APPLIED PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.57-67
  • Keywords: ZnO nanoribbons, Molecular-dynamics, Defects, Mechanical properties, ZINC-OXIDE NANOSTRUCTURES, OPTICAL-PROPERTIES, COMPUTER EXPERIMENTS, CLASSICAL FLUIDS, GROWTH, NANORODS, 1ST-PRINCIPLES, NANOSHEETS, NANOWIRES, GRAPHENE
  • Middle East Technical University Affiliated: Yes

Abstract

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. (C) 2013 Elsevier B. V. All rights reserved.