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

摘要: The cadmium and magnesium indium sulfides are medium-gap semiconductors demonstrating a propensity to form intermediate band materials when doped with transition metals. inherent structural diversity exhibited by ${M}^{+2}$In${}_{2}$${S}_{4}$ thiospinels related ${\mathit{AB}}_{2}{X}_{4}$ compounds often precludes definitive experimental determination of the band-gap width type transition. Employing series traditional semilocal functionals (e.g., local spin density approximation; Perdew, Burke, Enzerhof functional; Tao, Staroverov, Scuseria functional) screened hybrid Heyd, Scuseria, Ernzerhof (HSE), gaps, projected densities states, structures calculated for normal, full inverse, configurations [Cd/Mg]${}_{8}$In${}_{16}$S${}_{32}$. Band gaps also obtained via self-consistent many-body methods, using static Coulomb-hole exchange approximation $\mathit{GW}$ as starting point perturbative ${G}_{0}{W}_{0}$ calculations. Comparison experiment indicates that HSE provides an accurate, computationally efficient, relatively rapid means predicting properties in spinel-type photovoltaic materials.