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Silicon Carbide Nanostructures: A Tight Binding Approach

Published

Author(s)

Anthony D. Patrick, Xiao Dong, Thomas C. Allison, Estela Blaisten-Barojas

Abstract

A tight-binding model Hamiltonian is newly parametrized for silicon carbide based on fits to a database of energy points calculated within the density functional theory approach of the electronic energy surfaces of nanoclusters and the total energy of bulk 3C and 2H polytypes at different densities. This TB model includes s and p angular momentum symmetries with non-orthogonal atomic basis functions. With the aid of the new TB model, minima of silicon carbide cage- like clusters, nanotubes, ring-shaped ribbons and nanowires are predicted. Energetics, structure, growth sequences, and stability patterns are reported for the nanoclusters and nanotubes. The band structure of SiC nanotubes and nanowires indicates that the band gap of the nanotubes ranges from 0.57 eV to 2.38 eV depending upon the chirality, demonstrating that these nanotubes are semiconductors or insulators. One type of nanowire is metallic, another type is semiconductor and the rest are insulators.
Citation
Journal of Chemical Physics
Volume
130
Issue
24

Keywords

tight binding, nanoparticles, electronic structure
Created June 28, 2009, Updated February 19, 2017