Work Function of Single-wall Silicon Carbide Nanotube

TL;DR

This study uses first-principles calculations to analyze how the work function of single-wall silicon carbide nanotubes varies with chirality and diameter, revealing key electronic structure differences.

Contribution

It provides new insights into the dependence of work function on nanotube chirality and diameter, highlighting the role of electronic structure differences.

Findings

Work function increases as nanotube diameter decreases.

Zigzag SiCNT has a higher work function than armchair SiCNT.

Differences are linked to intrinsic electronic structures, especially the singly degenerate energy band.

Abstract

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.