The nature of the aluminum-aluminum oxide interface: A nanoscale picture of the interfacial structure and energy-level alignment

► Determination at the density functional theory level of a new structural model for the Al(1 1 1)/Al2O3(0 0 0 1) interface. ► Determination of an ultrathin interface consisting of a metal-like layer and an oxide-like layer. ► Reproduction of a barrier height of 3.2 eV at the interface. ► Prediction of a work function reduction of 0.49 eV in passing through the oxide.