The hyperparameters of our BO implementation are the coefficients α eV were obtained for ZnTe and CdSe, respectively. For InAs, the U values of -0.5 eV and -7.5 eV were applied to the p-orbitals of In and As, respectively, following Ref. It has been shown previously that with these parameters PBE+U(BO) produces a band structure in good agreement with ARPES for InAs . For structural relaxation at interfaces, the Tkatchenko-Scheffler (TS) method was used to account for dispersion interactions using tags IVDW=20 and LVDW EWALD=True. Spin-orbit coupling (SOC) was used in all calculations and dipole corrections were applied to slab models. The tags used for convergence of calculations are BMIX = 3, AMIN = 0.01, ALGO = Fast, and EDIFF = 1•10 -5 . The kinetic energy cutoff was set to 400 eV for all bulk calculations and 350 eV for surface and interface slab models. A 7 × 7 × 7 k-point mesh was used for bulk calculations. For 1 × 1 slab models a k-point mesh of 7 × 7 × 1 was used for SCF calculations and a k-point mesh of 13 × 13 × 1 was used for density of states (DOS) calculations. For supercell slab models (2 × 2 for the semiconductor and 3 × 3 for Al) a k-point mesh of 5 × 5 × 1 was used for SCF calculations and a 9 × 9 × 1 k-point mesh was used for DOS calculations. Interface optimization calculations were conducted using a k-point grid of 3 × 3 × 1. The recommended POTCAR provided by VASP was used for all materials except In, for which POTCAR In was used.