Charge transfer and "band lineup" in molecular electronic devices: A chemical and numerical interpretation

Yongqiang Xue, Supriyo Datta, Mark A. Ratner

Research output: Contribution to journalArticle

467 Citations (Scopus)


First-principle based calculations were performed using self-consistent matrix Green's function method to analyze the charge transfer and band lineup in molecular electronic devices. Local-spin-density-functional theory with a Gaussian-type orbital basis was used to analyze the device formed by a phenyldithiolate molecule bridging two gold electrodes. The density of states were determined from the converged self-consistent potentials to investigate the orbital interaction between molecular levels and surface metal states. The analysis suggested that control of current transport could be efficiently acheived by controlling the chemical structure of the molecule core.

Original languageEnglish
Pages (from-to)4292-4299
Number of pages8
JournalJournal of Chemical Physics
Issue number9
Publication statusPublished - Sep 1 2001


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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