Structure of a molecular device in our simulations (a) A2 and (b) B2 (the atom number of carbon chain: ). The carbon chain capped with benzene-thiol attached with an amino group and pyridine attached with a nitro group shown (a), the pyridine was replaced by a nitro group shown (b), and two identical Au electrode surfaces consisting of atoms, respectively. Models A1–A5 and B1–B5 correspond to 2–10 carbon atoms (1–5 carbon atom pairs) in a chain.
(a) The current and (b) the rectification ratio change with the applied bias for models A1–A5, respectively.
(a) The current and (b) the rectification ratio change with the applied bias for models B1–B5, respectively.
The transmission spectra of (a) the models A1–A5 and (b) the models B1–B5 at zero voltage.
The transmission spectra of models A3, A5, and B5 under various biases of 0.0, ±0.8, and ±1.6 V, the region between two dash lines indicates the bias window which is and , respectively.
The current as a function of the wire length for models A and B at various biases of 0.6, 1.2, and 1.8 V.
Spatial distribution of HOMO and LUMO for models A5 and B5 at zero bias.
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