The group III–Vʹs semiconductor energy gaps predicted using the B3LYP hybrid functional

Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of an hybrid exchange, B3LYP, approximation to density functional theory for the band gaps of zinc-blend and wurtzite structured III–V materials. Agreement with experimentally derived band gaps at characteristic points in the first Brillouin zone is at least as good as that obtained with correlated calculations, perturbation theories and screened exchange functionals.