Screened hybrid and self-consistent GW calculations of cadmium/magnesium indium sulfide materials

The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. The inherent structural diversity exhibited by M+2In2S4 thiospinels and related AB(2)X(4) compounds often precludes definitive experimental determination of the band-gap width and type of transition. Employing a series of traditional semilocal functionals (e. g., the local spin density approximation; the Perdew, Burke, and Enzerhof functional; and the Tao, Perdew, Staroverov, and Scuseria functional) the screened hybrid of Heyd, Scuseria, and Ernzerhof (HSE), band gaps, projected densities of states, and band structures are calculated for the normal, full inverse, and intermediate configurations of [Cd/Mg](8)In16S32. Band structures and band gaps are also obtained via self-consistent many-body methods, using the static Coulomb-hole and screened exchange approximation to GW as a starting point for perturbative G(0)W(0) calculations. Comparison to experiment indicates that HSE provides an accurate, computationally efficient, and relatively rapid means for predicting band-gap properties in spinel-type photovoltaic materials.