The maximum rectification ratio of pyrene-based molecular devices: a systematic study
| Autor: | M. Bagheri Tagani, H. Rahimpour Soleimani, M. Farid Jamali |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
inorganic chemicals
010302 applied physics Coupling Materials science Fermi level Doping Anchoring 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound symbols.namesake Rectification chemistry Modeling and Simulation 0103 physical sciences Electrode symbols Pyrene Molecule Electrical and Electronic Engineering 0210 nano-technology |
| Zdroj: | Journal of Computational Electronics. 18:453-464 |
| ISSN: | 1572-8137 1569-8025 |
| DOI: | 10.1007/s10825-019-01307-5 |
| Popis: | We apply the NEGF + DFT technique to study the effect of anchoring groups on the electronic transport properties of a single pyrene molecule attached to two Au electrodes via three different anchoring groups (namely NO2, NH2 and CN). More specifically, we investigate the effect of asymmetric electrode coupling together with B and N doping on rectification ratio of a pyrene-based molecular device. The results indicate that the rectification ratio can be tuned by selecting configurations of maximum difference in the coupling parameters in the two sides of the gold electrodes, and its magnitude depends on the strength of the electronic coupling of the pyrene molecule to the gold electrodes. In addition, we observe that doping the molecule with B and N atoms decreases the coupling parameters by creating a resonant peak close to the Fermi level. |
| Databáze: | OpenAIRE |
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