Theoretical characterization of titanyl phthalocyanine as a p -type organic semiconductor: Short intermolecular π -π ild large electronic couplings and hole transport bandwidths

Joseph E. Norton, Jean Luc Bŕdas

Research output: Contribution to journalArticlepeer-review

89 Scopus citations

Abstract

The charge-transport properties of the triclinic phase II crystal of titanyl phthalocyanine (α-TiOPc) are explored within both a hopping and bandlike regime. Electronic coupling elements in convex- and concave-type dimers are calculated using density functional theory, and the relationship between molecular structure and crystal packing structure in model dimer configurations is considered. Hole transport bandwidths derived from crystal structure dimers are compared to those obtained from electronic band structure calculations; very good agreement between the two approaches is found. The calculations predict large hole bandwidths, on the order of 0.4 eV, and correspondingly very low hole reorganization energies.

Original languageEnglish (US)
Article number034701
JournalJournal of Chemical Physics
Volume128
Issue number3
DOIs
StatePublished - 2008
Externally publishedYes

ASJC Scopus subject areas

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

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