Electronic properties of silica nanowires

TL;DR

This study uses density functional calculations to explore the electronic properties of various silica nanowire structures, revealing their metallic or insulating behavior based on geometry.

Contribution

It provides a comparative analysis of the electronic properties of different silica nanowire configurations using advanced computational methods.

Findings

Si-O chains are metallic.

Zigzag chains and Si4O8 nanowires are insulators.

Limited stability of the 3D Si4O8 nanowire structure.

Abstract

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of three-dimensional periodically repeated Si4O8 units was also optimized, but this structure was found to be of limited stability. The geometry, electronic structure, and Hirshfeld charges of these silicon oxide nanowires were computed. The results show that the Si-O chain is metallic, whereas the zigzag chain and the Si4O8 nanowire are insulators.