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 byM+2In2S4 thiospinels and related AB2X4 compounds often preclude definitive experimental determination of the band gap width and type of transition. Employing a series of traditional semi-local functionals (LDA, PBE, TPSS) and the screened hybrid HSE, band gaps, projected densities of states and band structures are calculated for the normal, full inverse and intermediate configurations of [Cd/Mg]8In16S32. 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 G0W0 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.

Screened hybrid HSE and GW calculations of cadmium/magnesium indium sulfide photovoltaic materials

242nd National Meeting (2011)

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