Electronic structure and optical properties of conducting and semiconducting conjugated oligomers and polymers: An overview of the quantum-mechanical approaches

J. L. Brédas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

This contribution aims at providing a broad overview of the quantum-chemistry and density-functional theory techniques that are currently used to describe the electronic structure of conjugated molecules and polymers. Rather than dwelling on detailed mathematical descriptions, we emphasize the limitations and approximations involved in each type of approach and illustrate in which ways different methods are related to one another. A specific example is then discussed in order to illustrate the usefulness of quantum-mechanical calculations in the field of conjugated compounds.

Original languageEnglish (US)
Pages (from-to)3-10
Number of pages8
JournalSynthetic Metals
Volume84
Issue number1-3
StatePublished - Jan 1997
Externally publishedYes

Keywords

  • Ab initio methods
  • Density functional theory
  • Models of nonlinear phenomena
  • Semiempirical models and model calculations

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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