<i>Ab initio</i>modeling of open systems: Charge transfer, electron conduction, and molecular switching of a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>device

Jeremy Taylor , Hong Guo , Jian Wang Jeremy Taylor , Hong Guo , Jian Wang
2001 Physical review. B, Condensed matter 753 citations

Abstract

We present an ab initio analysis of electron conduction through a C60 molecular device. Charge transfer from the device electrodes to the molecular region is found to play a crucial role in aligning the lowest unoccupied molecular orbital of the C60 to the Fermi level of the electrodes. This alignment induces a substantial device conductance of ∼2.2×(2e2/h). A gate potential can inhibit charge transfer, and introduce a conductance gap near EF, changing the current-voltage characteristics from metallic to semiconducting, thereby producing a field-effect molecular current switch.

Keywords

Charge (physics)Ab initioThermal conductionElectronPhysicsStatistical physicsThermodynamicsQuantum mechanics

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Publication Info

Year
2001
Type
article
Volume
63
Issue
12
Citations
753
Access
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Jeremy Taylor, Hong Guo, Jian Wang (2001). <i>Ab initio</i>modeling of open systems: Charge transfer, electron conduction, and molecular switching of a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>device. Physical review. B, Condensed matter , 63 (12) . https://doi.org/10.1103/physrevb.63.121104

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DOI
10.1103/physrevb.63.121104