Effects of B–N co-doping into the ultra-small diameter zigzag single-walled carbon nanotubes: A density functional theory study

• Published in: Physica. E, Low-dimensional systems & nanostructures Low-dimensional systems & nanostructures, 2014-05, Vol.59, p.88-92
• Main Authors: Shao, Cairu, Xia, Jiang, Zhang, Juan, Shao, Qingyi
• Format: Article
• Language: English
• Subjects: B–N co-doping; Carbon nanotubes; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electron states; Exact sciences and technology; First-principles; Materials science; Methods of electronic structure calculations; Nanocrystalline materials; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; Ultra-small diameter
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2013.12.023

The boron(B)–nitrogen(N) co-doping ultra-small diameter (5,0) and (4,0) single-walled carbon nanotubes (SWCNTs) have been investigated by using the first-principles pseudopotential plane wave method. The results show that B–N pairs are easy to dope into ultra-small diameter zigzag nanotubes, which have numbers of differences with other large diameter nanotubes, and the B–N co-doping configurations are the energetically stable structures. Furthermore, by introducing B–N pairs, the (5,0) and (4,0) SWCNTs both transform from metal to semiconductor. These ultra-small diameter nanotubes have potential to be applied in semiconductor integrated circuit of extremely small size. •Simulation research of B–N co-doping ultra-small diameter zigzag carbon nanotubes.•B–N co-doping converts ultra-small diameter CNTs from metallic to semiconducting.•B–N co-doping ultra-small diameter CNTs are more stable than pristine CNTs.•B–N co-doping into ultra-small diameter CNTs is a realizable exothermic process.•Discussion of reasons that changed the electronic properties of ultra-small CNTs.