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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Chemistry
- Polymers and Plastics