Screw dislocations in 〈100〉 silicon nanowires: An objective molecular dynamics study

I. Nikiforov, D. B. Zhang, T. Dumitricǎ

Research output: Contribution to journalArticlepeer-review

17 Scopus citations


Objective molecular dynamics and a tight-binding density functional-based model are used to investigate the mechanical stability and electronic structure of silicon nanowires with radii between 0.5 and 2 nm containing axial screw dislocations. The dislocated wires adopt twisted configurations that stabilize the dislocation at the center despite the close vicinity of surfaces, in excellent agreement with Eshelby's elasticity model of cylinders containing an axial screw dislocation. Coupled to this elasticity model, our simulations represent a new efficient method of calculating the core energy of a dislocation. We also demonstrate that the change in symmetry caused by the dislocations modulates the electronic states of the wires. The uncovered mechanical and electronic behaviors have implications for a broad class of nanomaterials grown by engaging a screw dislocation.

Original languageEnglish (US)
Pages (from-to)2544-2548
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number20
StatePublished - Oct 20 2011


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