Molecular junction by tunneling in 1D and quasi-1D systems
| Autor: | Hai-Ping Cheng, Jordan Del Nero, Mayra Moura-Moreira, James N. Fry, D.F.S. Ferreira, Shuanglong Liu |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Carbyne 02 engineering and technology Carbon nanotube 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics law.invention chemistry.chemical_compound Tunnel effect Molecular geometry chemistry law 0103 physical sciences Atom Density of states General Materials Science Density functional theory 010306 general physics 0210 nano-technology Quantum tunnelling |
| Zdroj: | Journal of physics. Condensed matter : an Institute of Physics journal. 31(44) |
| ISSN: | 1361-648X |
| Popis: | We have investigated electron tunneling through two one-dimensional (1D) molecular junctions based on first-principles simulations using the density functional theory combined with the non-equilibrium Green's functions methodology. The first junction, composed of left and right carbyne wire electrodes with a sodium atom in between, is atomically thin. The second one is quasi-one-dimensional (quasi-1D) and consists of two single-wall carbon nanotube electrodes, closed on the tips and again a sodium atom in the scattering region. Although the bridging atom bonds weakly to the electrodes in both systems, it strongly affects the electronic transport properties, such as electron transmission, current-voltage relation, differential conductance, density of states and eigenchannels. This is demonstrated by comparing with the results obtained from the corresponding systems for both the 1D and the quasi-1D junctions in the absence of the central sodium atom. The revealed transport properties are sensitive to the molecular geometry. This helps future molecular electronic device design. |
| Databáze: | OpenAIRE |
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