Semiconductor/molecule transport junctions: An analytic form for the self-energies

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15 Citations (Scopus)


We have derived an approximate analytic expression for the spectral density of a simple model of a semiconductor/molecule junction. The semiconductor is considered as a tight-binding one-dimensional chain with periodic boundary conditions, and either bond or site-energy alternation, to mimic a two-band system. Using the simplest representation for an atomic or molecular site we obtain a spectral density whose main physical and mathematical features are independent of the alternation pattern. Our model can be applied to the description of transport properties in many complex junctions. Here, we have explored its simplest consequences in the calculation of the transmission coefficient for a junction consisting of a semiconductor electrode, a molecular site and a metal electrode.

Original languageEnglish
Pages (from-to)197-203
Number of pages7
JournalChemical Physics
Issue number1
Publication statusPublished - Jul 11 2006


  • Molecular electronics
  • Semiconductor electrode
  • Spectral density

ASJC Scopus subject areas

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

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