Document Detail

Electrically-Active Screw Dislocations in Helical ZnO and Si Nanowires and Nanotubes.
MedLine Citation:
PMID:  23046425     Owner:  NLM     Status:  Publisher    
While 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 screw dislocation mechanism, stable nanostructures with desired band gaps.
Evgeniya Akatyeva; Liangzhi Kou; Ilia Nikiforov; Thomas Frauenheim; Traian Dumitrica
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-9
Journal Detail:
Title:  ACS nano     Volume:  -     ISSN:  1936-086X     ISO Abbreviation:  ACS Nano     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101313589     Medline TA:  ACS Nano     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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