Electronic structure of III-V's semiconductors from B3LYP and PBE0 functionals

Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of two hybrid exchange, B3LYP and PBE0, approximations 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. Using experimental lattice constancies for unite cells we conclude that B3LYP functional provides results on energy gaps that are close to experimental values than with PBE0.