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Electrode metal dependence of the rectifying performance for molecular devices: A density functional study
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10.1063/1.3205114
/content/aip/journal/apl/95/10/10.1063/1.3205114
http://aip.metastore.ingenta.com/content/aip/journal/apl/95/10/10.1063/1.3205114

Figures

Image of FIG. 1.
FIG. 1.

Structure of a molecular device in our simulation. Terphenyl molecule is sandwiched between two (, Al, or Au) electrodes through the thiol end group, which is referred to model (, B, or C).

Image of FIG. 2.
FIG. 2.

(a) The calculated characteristics for models A (black curve), B (red curve), and C (green curve). An asymmetry on current is more significant in models B and C than in model A. (b) Rectifying ratio changes with the applied bias.

Image of FIG. 3.
FIG. 3.

The transmission spectra of the model A (black curve), B (red curve), and C (green curve) at zero voltage.

Image of FIG. 4.
FIG. 4.

The transmission spectra of the model A (black curve), B (red curve), and C (green curve) at a bias of 2.0 V. The dotted lines indicate the bias window .

Image of FIG. 5.
FIG. 5.

The transmission spectra of model C under various applied bias voltages under and ±2.4 V, the dotted lines indicate the bias window .

Tables

Generic image for table
Table I.

Spatial distribution and the corresponding eigenvalues of HOMO and LUMO for model A, B, and C at zero bias.

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/content/aip/journal/apl/95/10/10.1063/1.3205114
2009-09-11
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electrode metal dependence of the rectifying performance for molecular devices: A density functional study
http://aip.metastore.ingenta.com/content/aip/journal/apl/95/10/10.1063/1.3205114
10.1063/1.3205114
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