| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1560620 | Computational Materials Science | 2014 | 5 Pages |
•We model A–Z GNR heterojunctions and discuss the I–V curve characteristics.•We discuss the transport properties of heterojunctions with different lengths of zigzag and armchair GRN subunits.•We discuss the mechanism of the electronic transport property and the rectifying property for the heterojunction.•We design and optimize new single- and multi-heterojunctions models.
Using the non-equilibrium Green’s function method together with the density-functional theory, the electronic transport properties of heterojunction models constructed with armchair and zigzag graphene nanoribbon (GNR) units via topological defects have been investigated. It is found that the diode-like behavior and conductivity of the armchair9–zigzag4 (A9–Z4) junctions are associated with the length of the nanoribbon sub-units closely. The structure similar to the p–n junction is formed around the defect region, inducing the rectifying property of the model. Moreover, the conductivity of symmetrical heterojunction structures can be optimized by controlling the length of GNR units.
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