Quantum Transport Through Tunable Molecular Diodes
| Autor: | Udo Schwingenschlögl, J. T. Obodo, Altynbek Murat |
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| Rok vydání: | 2017 |
| Předmět: |
Multidisciplinary
Molecular composition Materials science Molecular junction Science 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Acceptor Article 0104 chemical sciences Quantum transport Rectification Chemical physics Medicine Molecule Density functional theory 0210 nano-technology Diode |
| Zdroj: | Scientific Reports, Vol 7, Iss 1, Pp 1-6 (2017) Scientific Reports |
| ISSN: | 2045-2322 |
| DOI: | 10.1038/s41598-017-07733-4 |
| Popis: | Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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