Atom-resolved electronic spectra for Alq3 from theory and experiment

Abstract

The electronic structure of Alq3 is investigated using density functional theory-based calculations, photoemission and near-edge x-ray absorption fine structure. The distinct features of the observed spectra are understood in terms of contributions from the different atoms and molecular orbitals. Fingerprints of the molecular bonding and of the individual atoms are identified. These results are meant to be a reference for the monitoring of chemical processes that Alq3 may undergo during fabrication or degradation of light-emitting devices, and for the understanding of the effects of ligand or metal substitution.