Theoretical investigation of three-dimensional phthalocyanine structures: comparison of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) with metal-free β-phthalocyanine

E. Ortí*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

We present a non-empirical valence-effective Hamiltonian (VEH) investigation of the electronic properties of a model system for cyano-(phthalocyaninato)cobalt(III) (PcCoCN) crystal. These crystals have been recently reported to possess a high intrinsic electrical conductivity of the order of 57 S/cm. For the sake of comparison, we also perform band structure calculations on metal-free phthalocyanine (β-PcH2) crystals which are insulating. The valence and conduction bands obtained along the directions which involve the major π-interactions are calculated to be very narrow both in the PcCoCN model system and in β-PcH2. Only the valence band along the stacking axis in β-PcH2 is calculated to be larger than 0.3 eV. Our theoretical results do not support the claim for high intrinsic conductivity in PcCoCN crystals.

Original languageEnglish (US)
Pages (from-to)27-35
Number of pages9
JournalSynthetic Metals
Volume33
Issue number1
DOIs
StatePublished - Nov 7 1989

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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