Electronic properties of B- and N-doped graphyne nanotubes

[Display omitted] •Carbon nanotube based on α-graphyne (GNT) is considered.•Effect of doping on electronic property of GNTs is studied.•B-doped GNTs are p-type semiconductors.•N-doped GNTs are n-type semiconductors. Density functional theory calculations were utilized to study the electronic propert...

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Bibliographic Details
Published in:Computational materials science 2015-02, Vol.97, p.227-230
Main Authors: Majidi, R., Karami, A.R.
Format: Article
Language:English
Subjects:
Band structure of solids
Carbon nanotubes
Chairs
Density functional theory
Doping
Electronic properties
Electronic property
Electronics
Mathematical analysis
N-type semiconductors
Nanotubes
α-Graphyne
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Summary:[Display omitted] •Carbon nanotube based on α-graphyne (GNT) is considered.•Effect of doping on electronic property of GNTs is studied.•B-doped GNTs are p-type semiconductors.•N-doped GNTs are n-type semiconductors. Density functional theory calculations were utilized to study the electronic properties of B- and N-doped graphyne nanotubes. The armchair and zigzag nanotubes formed based on α-graphyne were considered. The electronic band structures and density of states were calculated. The results reveal that analogous to ordinary carbon nanotubes, graphyne nanotubes show a rich variety of metallic and semiconducting behavior depending on their chirality. Doping has a significant effect on the electronic properties of graphyne nanotubes. The graphyne nanotubes doped with B and N impurity become p- and n-type semiconductors, respectively.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2014.10.036