Organometallic molecular rectification.

Journal Article (Journal Article)

We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules.

Full Text

Duke Authors

Cited Authors

  • Liu, R; Ke, S-H; Yang, W; Baranger, HU

Published Date

  • January 2006

Published In

Volume / Issue

  • 124 / 2

Start / End Page

  • 024718 -

PubMed ID

  • 16422637

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.2141955


  • eng