Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials

Dong Kyun Seo, Roald Hoffmann

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

Whether a semiconductor has a direct or an indirect band gap is important in determining physical properties such as photoconductivity and electroluminescence. For one-dimensional conjugated polymeric semiconductors, as well as organic molecular crystals, we show how the band gap type (direct or indirect) is determined by the shapes of the HOMO and the LUMO of constituent monomeric conjugated molecules. The connectivity of the monomer units, and the topology of orbital interaction determine the band gap type. Pairing symmetry in the π electronic system of even alternant hydrocarbons allows the immediate prediction of the band gap type, direct or indirect, by examining only the structures of the monomer units and their connectivity in polymers or molecular stacks.

Original languageEnglish
Pages (from-to)23-32
Number of pages10
JournalTheoretical Chemistry Accounts
Volume102
Issue number1-6
DOIs
Publication statusPublished - Jun 1999

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Keywords

  • Band gap types
  • Electroluminescence
  • Molecular orbital theory
  • Organic semiconductors
  • Photoconductivity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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