An ab initio study of carbazole model compounds

M. Y. Yeung, C. F. Lo*, Shu Kong SO

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, an ab initio molecular orbital study of carbazole model compounds has been performed. Carbazoles (KPA) are very useful organic electronic materials for they are both semi-conducting (p-type) and light-emitting (in the blue and UV range). By means of self-consistent Hartree-Fock method and density functional theory, the absorption and light-emitting properties of carbazole model compounds are investigated theoretically. The optimized structures, frontier orbitals, absorption and emission energy spectra are examined in order to give a better understanding of how polar side-groups affect the electronic properties of the compounds.

Original languageEnglish
Pages (from-to)103-115
Number of pages13
JournalJournal of Theoretical and Computational Chemistry
Volume4
Issue number1
DOIs
Publication statusPublished - Mar 2005

Scopus Subject Areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics

User-Defined Keywords

  • Ab initio calculations
  • Carbazoles (KPA)
  • Molecular orbitals

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