Study of carrier mobility of tubular and planar graphdiyne

Computational study of edge configuration and the diameter effects on the electrical transport of graphdiyne nanotubes

“…However, many properties of graphdiyne nanotubes are still remained unknown. To our knowledge, only recently, a singlelayer sheet and (3, 3) nanotube of graphdiyne have been studied by Jalili et al, in 2015, theoretically [25]. Their results showed that the charge carrier mobility of the graphdiyne nanotube is higher than both graphdiyne sheet and the carbon nanotube.…”

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

“…Þ. [29][30][31] Similar to carbon nanotubes, various graphdiyne nanotubes (GDYNTs) can be generated by rolling the corresponding GDY sheets along the chiral vector C h . ¼ na 1 .…”

“…[25][26][27][28] However, to the best of our knowledge, there are only few studies on g-GDY nanotubes. [29][30][31] A systematic study on the structural and electronic properties of the four GDYs (a-, b-, g-, and 6,6,18-GDYs) sheets and their corresponding nanotubes has not been previously reported, which motivate us to undertake the present study. In this work, we employed rst-principle calculations to carry out a detailed investigation of these structures, especially focusing on the inuence of structures, dimensions, tube chirality and size on the electronic properties and carrier mobilities of these GDYs.…”

Graphdiyne‐Polymer Nanocomposite as a Broadband and Robust Saturable Absorber for Ultrafast Photonics

“…First, unlike graphene with zero bandgap, GDY are characterized by a direct band gap. [ 19,25 ] Many functional theories, including generalized gradient approximation method, [ 26 ] self‐consistent field crystal orbital method, [ 27 ] and DFT [ 28 ] have been used to calculate GDY bandgap, each of which is between 0.46 and 1.10 eV. [ 29 ] In addition, the intrinsic properties of the sp‐hybridized carbon atoms make GDY more easily doped and modified.…”