for the VBO for (001) InAs/CdSe interfaces. Ref. has reported VBO of 0.86 ± 0.15 eV, whereas Ref. has reported a value of 1.05 eV (we note that Ref. appears to systematically report higher VBO values than Ref. ). The differences between the values obtained here and the values reported in other computational and experimental studies may be attributed to the significant underestimation of the band gap of CdSe by PBE+U(BO) and the different interface orientation.