From molecular states to band structure: Theoretical investigation of momentum dependent excitations in phenylene based organic materials

E. Zojer*, Z. Shuai, G. Leising, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The electronic states in conjugated organic materials are usually characterized either by quantum-chemical approaches relying on a molecular picture, or by solid-state band structure models requiring infinite periodicity of the chains. In this contribution we present calculations showing that a band structure like character is inherent also in molecular systems and discuss the gradual evolution of a full band structure upon increasing the number of repeat units in oligomer molecules. The main feature of a band structure approach is the description of the electronic eigenstates in momentum space. We have therefore developed a method to describe momentum dependent excitation processes in conjugated organic materials based on a post-Hartree-Fock approach including electron-electron correlation effects. The results of the simulations performed for oligo(phenylene)s of different chain lengths agree very well with experimental electron energy loss spectroscopy (EELS) data.

Original languageEnglish (US)
Pages (from-to)1668-1675
Number of pages8
JournalJournal of Chemical Physics
Volume111
Issue number4
DOIs
StatePublished - Jul 22 1999

ASJC Scopus subject areas

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

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