Molecular transport junctions with semiconductor electrodes: Analytical forms for One-Dimensional Self-Energiesf

Matthew G. Reuter, Thorsten Hansen, Tamar Seideman, Mark A. Ratner

Research output: Contribution to journalArticle

22 Citations (Scopus)


Analytical self-energies for molecular interfaces with one-dimensional, tight-binding semiconductors are derived, along with analytical solutions to the electrode eigensystems. These models capture the fundamental differences between the transport properties of metals and semiconductors and also account for the appearance of surface states. When the models are applied to zero-temperature electrode-molecule-electrode conductance, junctions with two semiconductor electrodes exhibit a minimum bias threshold for generating current due to the absence of electrode states near the Fermi level. Molecular interactions with semiconductor electrodes additionally produce (i) non-negligible molecular-level shifting by mechanisms absent in metals and (ii) sensitivity of the transport to the semiconductor-molecule bonding configuration. Finally, the general effects of surface states on molecular transport are discussed.

Original languageEnglish
Pages (from-to)4665-4676
Number of pages12
JournalJournal of Physical Chemistry A
Issue number16
Publication statusPublished - Apr 23 2009


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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