期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3435351
关键词
ab initio calculations; density functional theory; Green's function methods; molecular electronics
资金
- Tongji University
- Office of Naval Research
- National Science Foundation through the Chemical Center of Innovation at the Cornell University
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [0847926] Funding Source: National Science Foundation
We investigate transport properties of molecular junctions under two types of bias-a short time pulse or an ac bias-by combining a solution for Green's functions in the time domain with electronic structure information coming from ab initio density functional calculations. We find that the short time response depends on lead structure, bias voltage, and barrier heights both at the molecule-lead contacts and within molecules. Under a low frequency ac bias, the electron flow either tracks or leads the bias signal (resistive or capacitive response) depending on whether the junction is perfectly conducting or not. For high frequency, the current lags the bias signal due to the kinetic inductance. The transition frequency is an intrinsic property of the junctions. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3435351]
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