We present a computational study of the adhesive and structural properties of the Al/Al2O3 interfaces as building blocks of the Metal-Insulator-Metal (MIM) tunnel devices, where electron transport is accomplished via tunnelling mechanism through the sandwiched insulating barrier. The main goal of this paper is to understand, on the atomic scale, the role of the geometrical details in the formation of the tunnel barrier profiles. To provide reliable results, we carefully assess the accuracy of the traditional methods used to examine Al/Al2O3 interfaces. These are the most widely employed exchange-correlation functionals, LDA, PBE and PW91, the Universal Binding Energy Relation (UBER) for predicting equilibrium interfacial distances and adhesion energies, and the ideal work of separation as a measure of junction stability. Finally, we perform a detailed analysis of the atomic and interplanar relaxations in each junction. Our results imply that the structural irregularities on the surface of the Al film have a significant contribution to lowering the tunnel barrier height, while interplanar relaxations in the Al film, away from the immediate interface do not have a notable impact on the tunnelling properties. On the other hand, up to 5-7 layers of Al2O3 may be involved in shaping the tunnel barriers. Interplanar relaxations of these layers depend on the geometry of the interface and may result in the net contraction by 13% relative to the corresponding thickness in the bulk oxide. This is a significant amount as the tunnelling probability depends exponentially on the barrier width.
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