The organic–cathode interface in Alq3-based organic light-emitting devices: new insights from ab-initio molecular dynamics

A brief summary is given of a recent study of Alq3 (tris(8-hydroxyquinolino)aluminum) (Alq3)–metal interfaces using density-functional-theory-based molecular dynamics. The systems simulated are the organic molecule interacting with lithium, aluminum and calcium surfaces as well as with individual metal atoms. Structural and bonding properties as well as electronic spectra reveal clear differences between the three cases as well as common features.