Electronic structure of tris(8-hydroxyquinolinato)aluminium(III) revisited using the Heyd-Scuseria-Ernzerhof hybrid functional: Theory and experiments

The electronic properties of tris(8-hydroxyquinolinato)aluminium(III) (AlQ3) have been revisited using the
screened hybrid Heyd-Scuseria-Ernzerhof density functional theory. We show that such approach very well
accounts for the experimental occupied (valence band spectrum) and unoccupied (inverse photoemission
spectrum) states. Furthermore, the density of states projected onto nitrogen, oxygen, and carbon are compared
with soft x-ray adsorption and emission spectroscopy, showing a very good agreement between theory and
experiments. Finally, a fully theoretical interpretation of the carbon 1s core level is proposed.