Essential electronic properties of silicon nanotubes

Hsin Yi Liu, Ming Fa Lin, Jhao Ying Wu

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


In this work, the various electronic properties of silicon nanotubes (SiNTs) were investigated by the density functional theory. The cooperative and competitive relationships between the chiral angle, periodic boundary conditions, and multi-orbital hybridizations create unusual narrow gaps and quasi-flat bands in the ultra-small armchair and zigzag tubes, respectively. The features varied dramatically with tube radii. Armchair SiNTs (aSiNTs) have an indirect-to-direct band gap transition as their radius is increased to a particular value, while zigzag SiNTs (zSiNTs) present a metal-semiconductor transition. The projected density of states was used to elucidate the critical transitions, and the evolution of p and s orbital mixing states during the process are discussed in detail. The information presented here provides a better understanding of the essential properties of SiNTs.

Original languageEnglish
Article number2475
Issue number10
Publication statusPublished - 2021 Oct

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Materials Science(all)


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