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

Akatyeva, Evgeniya, Kou, Liangzhi, Nikiforov, Ilia, Frauenheim, Thomas, & Dumitricǎ, Traian (2012) Electrically active screw dislocations in helical ZnO and Si nanowires and nanotubes. ACS Nano, 6(11), pp. 10042-10049.

View at publisher


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.

Impact and interest:

10 citations in Scopus
Search Google Scholar™
10 citations in Web of Science®

Citation counts are sourced monthly from Scopus and Web of Science® citation databases.

These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.

Citations counts from the Google Scholar™ indexing service can be viewed at the linked Google Scholar™ search.

ID Code: 98224
Item Type: Journal Article
Refereed: Yes
Keywords: electrical properties, Eshelby twist, nanotubes, nanowires, objective molecular dynamics, screw dislocations
DOI: 10.1021/nn303747c
ISSN: 1936-086X
Divisions: Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 29 Aug 2016 03:48
Last Modified: 01 Sep 2016 02:53

Export: EndNote | Dublin Core | BibTeX

Repository Staff Only: item control page