Stabilizing Zigzag Single-Walled Silicon Nanotubes and Tailoring the Electronic Structures by Oxygen Atoms: First-Principles Studies

Abstract

The effects of oxygen atoms in stabilizing zigzag single-walled silicon nanotubes (SWSiNTs) have been studied by using first-principles calculations within density functional theory. The incorporation of oxygen atoms in the form of silicon monoxides into the (8,0)SWSiNT are found to not only stabilize the SWSiNT but also tailor the electronic structures from semiconducting to metallic. These findings will promote the fabrication and the utilization of silicon suboxide nanotubes which may find potential applications in nanoscale electronics and optoelectronics.