Paper Title:
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.

  Info
Periodical
Solid State Phenomena (Volumes 181-182)
Chapter
V. Related Materials
Edited by
Yuan Ming Huang
Pages
344-347
DOI
10.4028/www.scientific.net/SSP.181-182.344
Citation
C. J. Xia, H. C. Liu, Y. T. Zhang, "Theory of the Rectifying Performance in Molecular Device: The Role of Anchoring Groups", Solid State Phenomena, Vols. 181-182, pp. 344-347, 2012
Online since
November 2011
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Price
$32.00
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