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Network Covalent Solids

Network Covalent Solids

Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...

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Silicon carbide nanostructures: a tight binding approach.

Anthony D Patrick¹, Xiao Dong, Thomas C Allison

¹Computational Materials Science Center, George Mason University, 4400 University Dr. MSN 6A2, Fairfax, Virginia 22030, USA.

The Journal of Chemical Physics

|July 2, 2009

Summary

A new tight-binding model for silicon carbide (SiC) predicts stable nanocluster and nanotube structures. These SiC nanostructures exhibit tunable electronic properties, functioning as semiconductors, insulators, or metals.

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Area of Science:

Computational Materials Science
Condensed Matter Physics
Nanotechnology

Background:

Silicon carbide (SiC) is a crucial material with diverse applications.
Understanding the properties of SiC nanostructures is essential for advanced material design.
Existing models may not fully capture the complex behavior of SiC at the nanoscale.

Purpose of the Study:

To develop and parametrize a novel tight-binding (TB) model for silicon carbide.
To predict stable structures and electronic properties of SiC nanoclusters, nanotubes, and nanowires.
To investigate the influence of chirality and structure on the band gap of SiC nanotubes and nanowires.

Main Methods:

Parametrization of a tight-binding model Hamiltonian for SiC using density functional theory (DFT) data.
Inclusion of s and p angular momentum symmetries with nonorthogonal atomic basis functions.
Application of the TB model to predict structures and analyze electronic properties of various SiC nanostructures.

Main Results:

Prediction of stable cagelike clusters, nanotubes, ring-shaped ribbons, and nanowires of silicon carbide.
Detailed reporting of energetics, structure, growth sequences, and stability patterns for nanoclusters and nanotubes.
Demonstration that SiC nanotubes exhibit tunable band gaps (0.57–2.38 eV), acting as semiconductors or insulators.
Identification of metallic, semiconducting, and insulating SiC nanowire types.

Conclusions:

The developed tight-binding model accurately describes silicon carbide nanostructures.
SiC nanotubes and nanowires possess diverse electronic properties, controllable by their structure.
This work provides a foundation for designing novel SiC-based nanomaterials with tailored electronic functionalities.