Structural stability and electronic properties of sp3 type silicon nanotubes

Alon Hever, Jonathan Bernstein, Oded Hod*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


A density functional theory study of the structural and electronic properties and relative stability of narrow hydrogen passivated sp3 silicon nanotubes of different growth orientations is presented. All nanotubes studied and their corresponding wire structures are found to be meta-stable with the wires being more energetically stable. Silicon nanotubes show a dramatic bandgap increase of up to 68 with respect to the corresponding wires. Furthermore, a direct relation between the bandgap of the system and the molar fraction of the passivating hydrogen contents is found. These results suggest that by careful control over their crystallographic growth orientation, dimensions, and chemical composition it should be possible to design and fabricate silicon nanotubes with desired electronic properties.

Original languageEnglish
Article number214702
JournalJournal of Chemical Physics
Issue number21
StatePublished - 7 Dec 2012


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