All interface models were constructed with a (110) orientation using the experimental InAs lattice constant value of 6.0584 Å, based on the assumption that the epitaxial films would become coincident to the substrate. When constructing slab models, it is necessary to converge the number of layers to avoid quantum size effects and approach the bulk properties. For InAs it has previously been shown that 50 atomic layers are sufficiently converged. Figure shows the Γ-point band gap obtained with PBE+U(BO) vs. the number of atomic layers for ZnTe(110) and CdSe(110) slabs. The band gap is considered converged when the band-gap changes by less than 5 × 10 -2 eV when more layers are added. ZnTe and CdSe are deemed converged with 40 atomic layers with gap values of 1.52 eV and 1.00 eV respectively, which are close to their bulk PBE+U(BO) values. For metal slabs, convergence is determined based on the DOS. Figure shows the local DOS at the center of a slab with a varying number of Al layers compared to the bulk DOS (obtained for a unit cell with the same orientation), calculated using the experimental lattice parameter of 4.0389 Å.