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

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 a

SUBMITTER: Li L 

PROVIDER: S-EPMC9053047 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature