| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1543642 | Physica E: Low-dimensional Systems and Nanostructures | 2016 | 6 Pages |
•The structural and electronic properties of graphdiyne nanotubes studied via ab initio.•.The effects of edge configuration and diameter on the electrical properties are determined.•All the nanotubes exhibited semiconducting behavior with direct transition at Γ point.•The zigzag nanotubes have smaller band gap and higher current comparing to the armchair.
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.
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