Ab initio modeling of open systems: Charge transfer, electron conduction, and molecular switching of a C 60 device

By Jeremy Taylor, Hong Guo, Jian Wang. 2000

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We present an ab initio analysis of electron conduction through a ${\mathrm{C}}_{60}$ 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 ${\mathrm{C}}_{60}$ to the Fermi level of the electrodes. This alignment induces a substantial device conductance of $\ensuremath{\sim}2.2\ifmmode\times\else\texttimes\fi{}{(2e}^{2}/h).$ A gate potential can inhibit charge transfer, and introduce a conductance gap near ${E}_{F},$ changing the current-voltage characteristics from metallic to semiconducting, thereby producing a field-effect molecular current switch.

Subfields: Electrical and Electronic Engineering, Materials Chemistry, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/96200596cf7ed1fd698a529b954f630cadb65908