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

Abstract

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.

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