Computational Study of Electronic and Optical Properties of Materials for Energy Applications

We use ab initio atomistic DFT modeling as implemented in VASP to determine theoretical values of electronic and optical properties for skutterudites and zinc-based oxides. Among the properties we report are electrical conductivity and Seebeck coefficient. For skutterudites, we study the effect of fractionally filling both CoSb3 and CoAs3 with Ag and Au particles. For zinc oxide, we study the effects of doping ZnO with F and Al, both by direct replacement and interstitial insertion. We compare computationally derived values to experimentally observed values of the unfilled and undoped materials and make recommendations for improvements in estimation methods. We ultimately will use these computational methods to provide predictive insight into experimental materials behavior and guide the design of advanced thermoelectrics and transparent conducting oxides.