Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 35, Pages 15882-15890Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp02693j
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Funding
- National Natural Science Foundation of China (NSFC) [21073079, J1010067, 10774121, 10974155]
- Chunhui Project
- 111 Project
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The feasibility of employing azulene-like molecules as a new type of high performance substitution-free molecular rectifier has been explored using NEGF-DFT calculation. The electronic transport behaviors of metal-molecule-metal junctions consisting of various azulene-like dithiol molecules are investigated, which reveals that the azulene-like molecules exhibit high conductance and bias-dependent rectification effects. Among all the substitution-free azulene-like structures, cyclohepta[b] cyclopenta[g] naphthalene exhibits the highest rectification ratio, revealing that the all fused aromatic ring structure and an appropriate separation between the pentagon and heptagon rings are essential for achieving both high conductance and high rectification ratio. The rectification ratio can be increased by substituting the pentagon ring with electron-withdrawing group and/or the heptagon ring with electron donating groups. Further increase of the rectification ratio may also be obtained by lithium adsorption on the pentagon ring. This work reveals that azulene-like molecules may be used as a new class of highly conductive unimolecular rectifiers.
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