We then proceeded to study bilayer interfaces of InAs, ZnTe, and CdSe with Al. In all three interfaces, we have found significant penetration of MIGS into the semiconductor, which decay with distance from the interface. In InAs and CdSe, deep MIGS persist for about 18 atomic layers from the interface (∼ 4 nm), whereas in ZnTe the MIGS vanish within about 14 atomic layers. InAs and CdSe were found to exhibit downward band bending at the interface, whereas for ZnTe the Fermi level was found to be located in the gap. For all three semiconductor/metal interfaces, our results are in agreement with experimental observations. PBE+U(BO) thus provides a correct description of the band alignment at semiconductor/metal interfaces.