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A Molecular Dynamics and Quantum Mechanics Modeling of Single Crystal Silicon Nanowire Structures

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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.
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Document Type: Research Article

Publication date: 01 September 2005

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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