Silicon and III-V compound nanotubes: Structural and electronic properties

E. Durgun, Sefaattin Tongay, S. Ciraci

Research output: Contribution to journalArticle

219 Citations (Scopus)

Abstract

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group-III-V compounds. Starting from precursor graphenelike structures we investigated the stability, energetics, and electronic structure of zigzag and armchair tubes using the first-principles pseudopotential plane wave method and finite temperature ab initio molecular dynamics calculations. We showed that (n,0) zigzag and (n,n) armchair nanotubes of silicon having n≥6 are stable but those with n<6 can be stabilized by internal or external adsorption of transition metal elements. Some of these tubes have a magnetic ground state leading to spintronic properties. We also examined the stability of nanotubes under radial and axial deformation. Owing to the weakness of radial restoring force, stable Si nanotubes are radially soft. Undeformed zigzag nanotubes are found to be metallic for 6≤n≤11 due to the curvature effect; but a gap starts to open for n≥12. Furthermore, we identified stable tubular structures formed by the stacking of Si polygons. We found AlP, GaAs, and GaN (8,0) single-wall nanotubes stable and semiconducting. Our results are compared with those of single-wall carbon nanotubes.

Original languageEnglish (US)
Article number075420
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number7
DOIs
StatePublished - Aug 15 2005
Externally publishedYes

Fingerprint

Silicon
Electronic properties
Nanotubes
Structural properties
nanotubes
silicon
electronics
Carbon Nanotubes
Carbon nanotubes
carbon nanotubes
tubes
Magnetoelectronics
polygons
Chemical elements
Ground state
pseudopotentials
Electronic structure
Transition metals
Molecular dynamics
plane waves

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Silicon and III-V compound nanotubes : Structural and electronic properties. / Durgun, E.; Tongay, Sefaattin; Ciraci, S.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 7, 075420, 15.08.2005.

Research output: Contribution to journalArticle

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