Issue 11, 2017

Periodicity of band gaps of chiral α-graphyne nanotubes

Abstract

Electronic structures of zigzag (n,0), armchair (n,n), and chiral (n,m) α-graphyne nanotubes (αGNTs) with n = 2–7 were investigated using density functional tight binding calculations. Oscillatory behavior of the band gaps with a period of every (nm) = 3 was found for each tube. According to the periodicity, αGNTs could be classified into three families, and their band gaps were in the increasing order of (nm) = 3a < 3a + 1 < 3a + 2. Among the three families, αGNTs with (nm) = 3a became effectively semimetallic when the tube size was larger than approximately 2 nm, while the other families remained semiconducting.

Graphical abstract: Periodicity of band gaps of chiral α-graphyne nanotubes

Supplementary files

Article information

Article type
Paper
Submitted
08 Jan 2017
Accepted
20 Feb 2017
First published
20 Feb 2017

Phys. Chem. Chem. Phys., 2017,19, 7919-7922

Periodicity of band gaps of chiral α-graphyne nanotubes

B. Kang, D. Cho and J. Y. Lee, Phys. Chem. Chem. Phys., 2017, 19, 7919 DOI: 10.1039/C7CP00137A

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