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An efficient nonequilibrium Green’s function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes
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10.1063/1.2804876
/content/aip/journal/jcp/127/19/10.1063/1.2804876
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/19/10.1063/1.2804876
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagram of a two-terminal molecular device, in which a single molecule is connected to the 3D current/voltage probes through two 1D electrodes.

Image of FIG. 2.
FIG. 2.

Schematic diagram of the potential profile along the device when a bias voltage is applied. The potential difference between the left and the right 3D contacts (top) is a constant, whereas in the case of 1D electrodes (bottom) the difference is not constant anymore.

Image of FIG. 3.
FIG. 3.

(Color online) (a) An ideal ballistic device made of a gold monatomic chain sandwiched between two (001)-oriented 3D gold contacts. In our approach the central ten gold atoms are considered as the extended molecule. (b) Average electrostatic potential along the transport direction at equilibrium given by our approach (jagged line, blue), along with the potential difference between the bias voltage calculated at and (straighter line, red). (c) Average electrostatic potential at equilibrium (jagged line, blue) and the potential difference between the bias voltage at and (straighter line, red) given by SMEAGOL when some atoms of the two 3D contacts are included in the simulation cell. Note that all the voltage drops at the electrode-contact interfaces.

Image of FIG. 4.
FIG. 4.

(Color online) curve of the gold monatomic chain obtained using our approach (solid line). The curve obtained by explicitly including the two 3D contacts in the simulation is also given in circles (red) for comparison.

Image of FIG. 5.
FIG. 5.

(Color online) (a) A high resistance model device made of a gold monatomic chain with a gap in the center. The two 3D gold contacts are also (001) oriented. In our approach the central ten gold atoms are considered as the extended molecule. (b) Average electrostatic potential along the transport direction at equilibrium given by our approach (jagged line, blue), along with the potential difference between the bias voltage calculated at and (straighter line, red). (c) Average electrostatic potential at equilibrium (jagged line, blue) and the potential difference between the bias voltage at and (straighter line, red) as calculated by Smeagol when some atoms of the two 3D contacts are included in the simulation cell. Note that all the voltage drops across the extended molecule region.

Image of FIG. 6.
FIG. 6.

(Color online) (a) A molecular electronic device consisting of a single 1,4-diaminobenzene molecule connected to two (001)-oriented 3D gold contacts through two gold monatomic chains. In our approach seven gold atoms of the 1D electrode on each side of the 1,4-diaminobenzene molecule are included into the extended molecule. (b) Average electrostatic potential along the transport direction at equilibrium given by our approach (jagged line, blue), along with the potential difference between the voltage calculated at and (straighter line, red). (c) Average electrostatic potential at equilibrium (jagged line, blue) and the potential difference between the bias voltage at and (straighter line, red) as calculated by Smeagol when some atoms of the two 3D contacts are included in the simulation cell. Note that the voltage only drops partly across the extended molecule region.

Image of FIG. 7.
FIG. 7.

(Color online) curve of the 1,4-diaminobenzene molecule with two gold monatomic chain electrodes obtained using our approach (solid line). The dashed line gives a non-SC curve calculated using the transmission coefficient at equilibrium. Results for the same device when the two 3D contacts are included in the simulation cell are also given in circles (red) for comparison.

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/content/aip/journal/jcp/127/19/10.1063/1.2804876
2007-11-21
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An efficient nonequilibrium Green’s function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/19/10.1063/1.2804876
10.1063/1.2804876
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