A Molecular Dynamics and Quantum Mechanics Modeling of Single Crystal Silicon Nanowire Structures
Authors: Mylvaganam, Kausala; Zhang, Liangchi
Source: Journal of Computational and Theoretical Nanoscience, Volume 2, Number 3, September 2005 , pp. 385-388(4)
Publisher: American Scientific Publishers
Key:
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
Abstract:
One-dimensional nanowires play an integral part in the fabrication of nano devices and interconnect. This paper presents the structure, shape and band gap of one-dimensional single crystal silicon nanowires using the molecular dynamics and quantum mechanics methods. Silicon nanowire models of octagonal, circular, hexagonal, rhombohedral, square, and triangular cross-sections along
110
direction with diameters between 1 and 3nm were investigated. It was found that for a given shape the energy per atom and the strain energy decrease as the diameter increases, indicating that wires of larger diameters are more stable. Octagonal, circular and hexagonal shapes have lower strain energies due to the higher atomic density of atoms on the surface and therefore more stable. The Density Functional Theory (DFT) calculations showed that the electronic band-gap increases as the diameter decreases. This opens the possibility for light emitting diodes. The SiH2 phase formed on the 001 facet of the hexagonal nanowire has a single domain Si—H bonds.
Keywords: SILICON NANOWIRE; MOLECULAR DYNAMICS; DFT; TERSOFF POTENTIAL; STRUCTURE; BANDGAP
Document Type: Research article
DOI: 10.1166/jctn.2005.208
Key:
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
- Free Content
- New Content
- Subscribed Content
- Free Trial Content
Click here for Page Help