Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal

E. Orti*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

We present a valence effective Hamiltonian (VEH) investigation of the electronic properties of phthalocyanine-based compounds. Band structure calculations for undoped (α and β) and doped crystals of metal-free phthalocyanine are reported and the results discussed on the basis of the electronic structure obtained for the isolated molecule. The convoluted density of states calculated for β-H2Pc is correlated with experimental UPS and XPS spectra and an excellent agreement is found between theory and experiment. Model calculations on highly intrinsically conducting PcCoCN crystals are also presented and the results compared with those obtained for β-H2Pc crystals.

Original languageEnglish (US)
Pages (from-to)115-122
Number of pages8
JournalSynthetic Metals
Volume29
Issue number2-3
DOIs
StatePublished - Mar 21 1989

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

Fingerprint Dive into the research topics of 'Theoretical approach to the electronic structure of phthalocyanine: From the molecule to the crystal'. Together they form a unique fingerprint.

Cite this