Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 10, Pages 5697-5702Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp512803s
Keywords
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Funding
- Dutch Foundation for Fundamental Research on Matter (FOM)
- Dutch Organisation for Scientific Research (NWO)
- Ministry of Education, Culture and Science (OCW)
- FP7-framework program ELFOS
- ERC [240299]
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Rectification has been at the foundation of molecular electronics. Most single-molecule diodes realized experimentally so far are based on asymmetries in the coupling with the electrodes or using the donor-acceptor principle. In general, however, their rectification ratios are usually small (<10). Here, we propose a single-molecule diode based on an orbital resonance while using the highest occupied molecular orbital (HOMO) and HOMO-1 as transport channels. Our proposed diode design is based on an asymmetric two-site model and analyzed with DFT + NEGF calculations. We find high rectification ratios, even in the case of symmetric coupling to the electrodes. In addition, we show that diode parameters such as the operating voltage and rectification ratio can be tuned by chemical design.
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