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Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups
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/content/aip/journal/apl/92/24/10.1063/1.2924364
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Image of FIG. 1.

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FIG. 1.

Structures of the molecular junctions in our simulation: porphyrin is sandwiched between two gold electrodes through the thiol end group. The sulfur atom is chosen to be located at the hollow site of the gold triangle. M1, M2, and M3 correspond to three porphyrin junctions without side group, with side group, and side group, respectively.

Image of FIG. 2.

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FIG. 2.

Dependence of the transmission coefficient (solid curve) and the corresponding PDOS (dashed curve) on the electron energy at zero bias: (a1)–(a3) correspond to M1, M2, and M3, respectively. The Fermi level is set to be the origin of energy.

Image of FIG. 3.

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FIG. 3.

(a) curves of the molecular junctions M1–M3. (b) shows the transferred charge at different bias voltages. The negative value represents that electrons are transferred from the electrode to the molecules. (c1)–(c3) describe the shift of the HOMO and LUMO orbitals with the increase of bias voltage for M1–M3, respectively. The region between the solid curves is the bias window. (d1)–(d3) describe the transmission coefficient of M2 at bias voltages , 1.6, and , respectively. The region between the solid lines is the bias window, and the shaded area denotes the integral area inside the bias window.

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/content/aip/journal/apl/92/24/10.1063/1.2924364
2008-06-17
2014-04-18

Abstract

By applying nonequilibrium Green’s functions in combination with the density-functional theory, we investigate the electronic transportproperties of molecular junctions constructed by the porphyrin molecule with donor or acceptor side groups. The results show that the side groups play important role on the electron transport properties.Negative differential resistance(NDR) is observed in such devices. Especially for the molecule with electron-donating group , two NDR appear at different bias voltage regions, and the origins for both NDR behavior are different. A mechanism is proposed for the NDR behavior.

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Scitation: Negative differential resistance behaviors in porphyrin molecular junctions modulated with side groups
http://aip.metastore.ingenta.com/content/aip/journal/apl/92/24/10.1063/1.2924364
10.1063/1.2924364
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