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Issue 28, 2020, Issue in Progress
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Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes

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Abstract

α-, β-, γ- and 6,6,18-graphdiyne (GDYs) sheets, as well as the corresponding nanotubes (GDYNTs) are investigated systematically by using the self-consistent-field crystal orbital method. The calculations show that the GDYs and GDYNTs with different structures have different electronic properties. The α-GDY sheet is a conductor, while 2D β-, γ- and 6,6,18-GDYs are semiconductors. The carrier mobilities of β- and γ-GDY sheets in different directions are almost the same, indicating the isotropic transport characteristics. In addition, the electron mobility is in the order of 106 cm2 V−1 s−1 and it is two orders of magnitude larger than the hole mobility of 2D γ-GDY. However, α- and 6,6,18-GDY sheets have anisotropic mobilities, which are different along different directions. For the 1D tubes, the order of stability is γ-GDYNTs > 6,6,18-GDYNTs > β-GDYNTs > α-GDYNTs and is independent of the tube chirality and size. β- and γ-GDYNTs as well as zigzag α- and 6,6,18-GDYNTs are semiconductors with direct bandgaps, while armchair α-GDYNTs are metals, and armchair 6,6,18-GDYNTs change from semiconductors to metals with increasing tube size. The armchair β- and γ-GDYNTs are more favourable to transport holes, while the corresponding zigzag tubes prefer to transport electrons.

Graphical abstract: Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes

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Supplementary files

Article information


Submitted
24 Feb 2020
Accepted
18 Apr 2020
First published
29 Apr 2020

This article is Open Access

RSC Adv., 2020,10, 16709-16717
Article type
Paper

Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes

L. Li, W. Qiao, H. Bai and Y. Huang, RSC Adv., 2020, 10, 16709
DOI: 10.1039/D0RA01777A

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