Electronic-structure theory of organic semiconductors: Charge-transport parameters and metal/organic interfaces

Veaceslav Coropceanu, Hong Li, Paul Winget, Lingyun Zhu, Jean Luc Brédas

Research output: Contribution to journalReview articlepeer-review

62 Scopus citations


We focus this review on the theoretical description, at the density functional theory level, of two key processes that are common to electronic devices based on organic semiconductors (such as organic light-emitting diodes, field-effect transistors, and solar cells), namely charge transport and charge injection from electrodes. By using representative examples of current interest, our main goal is to introduce some of the reliable theoretical methodologies that can best depict these processes. We first discuss the evaluation of the microscopic parameters that determine charge-carrier transport in organic molecular crystals, i.e., electronic couplings and electron-vibration couplings. We then examine the electronic structure at interfaces between an organic layer and a metal or conducting oxide electrode, with an emphasis on the work-function modifications induced by the organic layer and on the interfacial energy-level alignments. ©

Original languageEnglish (US)
Pages (from-to)63-87
Number of pages25
JournalAnnual Review of Materials Research
StatePublished - Jul 2013
Externally publishedYes


  • Density functional theory
  • Donor-acceptor molecular crystals
  • Electron-phonon coupling
  • Electronic coupling
  • Organic electronics
  • Transparent conducting oxides

ASJC Scopus subject areas

  • General Materials Science


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