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 journalJournal articlepeer-review


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
Issue number1
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


Dive into the research topics of 'An ab initio study of carbazole model compounds'. Together they form a unique fingerprint.

Cite this