Hybrid functionals, which include a fraction of exact (Fock) exchange, mitigate the effect of SIE and yield band gaps in better agreement with experiment. The HSE functional yields improved band gaps of 1.86 eV for ZnTe and 1.46 eV for CdSe. However, the computational cost of hybrid functionals is too high for simulations of large interface systems, such as the InAs/ZnTe,CdSe/Al tri-layer systems studied here. The DFT+U approach, whereby a Hubbard U correction is added to certain atomic orbitals, provides a good balance between accuracy and computational cost. U parameters determined by Bayesian optimization are applied to the d-states of Zn and Cd, as described in the Computational Details section.