Modelling energy level alignment at organic interfaces and density functional theory

F. Flores, J. Ortega, Patricia Vazquez

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    A review of our theoretical understanding of the band alignment at organic interfaces is presented with particular emphasis on the metal/organic (MO) case. The unified IDIS (induced density of interface states) and the ICT (integer charge transfer) models are reviewed and shown to describe qualitatively and semiquantitatively the barrier height formation at those interfaces. The IDIS model, governed by the organic CNL (charge neutrality level) and the interface screening includes: (a) charge transfer across the interface; (b) the "pillow'' (or Pauli) effect associated with the compression of the metal wavefunction tails; and
    Original languageEnglish
    JournalPhysical Chemistry Chemical Physics
    Volume11
    Issue number39
    Pages (from-to)8658-8675
    ISSN1463-9076
    DOIs
    Publication statusPublished - 2009

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