Theory of the Rectifying Performance in Molecular Device: The Role of Anchoring Groups

Cai Juan Xia; Han Chen Liu; Ying Tang Zhang

doi:10.4028/www.scientific.net/SSP.181-182.344

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HomeSolid State PhenomenaSolid State Phenomena Vols. 181-182Theory of the Rectifying Performance in Molecular...

Theory of the Rectifying Performance in Molecular Device: The Role of Anchoring Groups

Abstract:

The electronic transport of the single molecule via different anchoring groups is studied using density functional theory in conjunction with the nonequilibrium Green’s function. The results show that the electronic transport properties are strongly dependent on the anchoring groups. Asymmetric electrical response for opposite biases is observed resulting in significant rectification in current. The transmission coefficients and spatial distributions of molecular orbitals under various external biases voltage are analyzed, and it suggests that the asymmetry of the coupling between the molecule and the electrodes with external bias leads to rectifying performance.

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Solid State Phenomena (Volumes 181-182)

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344-347

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https://doi.org/10.4028/www.scientific.net/SSP.181-182.344

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Online since:

November 2011

Authors:

Cai Juan Xia, Han Chen Liu, Ying Tang Zhang

Keywords:

Anchoring Groups, Density Function Theory (DFT), Electronic Transport, Nonequilibrium Green’s Function, Rectification

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