Electrically active screw dislocations in helical ZnO and Si nanowires and nanotubes

Evgeniya Akatyeva, Liangzhi Kou, Ilia Nikiforov, Thomas Frauenheim, Traian Dumitricǎ

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


While the presence of axial screw dislocations in helical nanowires and nanotubes is known to be due to the growth process, their effect on the electronic properties remains unexplored. Relying on objective molecular dynamics simulations coupled to density functional tight-binding models for ZnO and Si, and supporting density functional theory calculations, we predict significant screw-dislocation-induced band gap modifications in both materials. The effect originates in the highly distorted cores and should be present at radii larger than those considered in our simulations (maximum ∼2 nm) as well as in other materials. The observed band gap dependences on the size of the Burgers vector and wall thickness could motivate new strategies for growing, via the screw dislocation mechanism, stable nanostructures with desired band gaps.

Original languageEnglish (US)
Pages (from-to)10042-10049
Number of pages8
JournalACS nano
Issue number11
StatePublished - Nov 27 2012


  • Eshelby twist
  • electrical properties
  • nanotubes
  • nanowires
  • objective molecular dynamics
  • screw dislocations

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