Independent tuning of electronic levels in pentacene by site-specific substitution

Begoña Milián Medina, John E. Anthony, Johannes Gierschner

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

(Figure Presented) Sensitive to position: Quantum-chemical calculations reveal site-specific substituent effects in pentacene via fluorination and methoxylation. The absolute position of HOMO and LUMO levels as well as the bandgap can be tuned independently of each other (see picture), thus paving a route to control electronic levels in (opto)electronic devices with minimum structural modification.

Original languageEnglish
Pages (from-to)1519-1523
Number of pages5
JournalChemPhysChem
Volume9
Issue number11
DOIs
StatePublished - Aug 4 2008

Keywords

  • Absorption
  • Density functional calculations
  • Electronic structure
  • Frontier orbitals
  • Substituent effects

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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