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

Abstract

In this work, the structural and electronic properties of armchair and zigzag graphdiyne nanotubes (GDYNTs) have been investigated using the density functional theory (DFT). All the nanotubes under investigation exhibited semiconducting behavior. The edge configuration and diameter effects on the electrical transport of graphdiyne nanotubes are studied using non-equilibrium Green's function (NEGF) method. Our results showed that the currents in the zigzag graphdiyne nanotubes are remarkably higher comparing to the armchair nanotubes.