Variations in the Electronic Band Structures of Photothermalcatalytic Materials*

Photothermal catalytic layered semiconductor-based devices have significant potential to efficiently perform overall water splitting, creating an alternative to fossil fuels. The electronic structure at the interfaces between layers plays a vital role in device effectiveness, but for the many possible combinations of material layers that electronic structure is unknown. In this poster we present theoretical electronic structure calculation results that demonstrate the degree of variability in layer-to-layer band gap, valence band edge, and conduction band edge that a prototypical sulfide-based semiconductor device would need to support when operating at elevated temperature.

Investigating bulk material variations at elevated temperatures will bracket the influence of thermal expansion on the electronic structure. To compare the band structures of the different materials we employ a single unified high-symmetry path in the Brillouin zone for all crystal types through all stages of thermal expansion. This sheds light on the thermal stability of layered semiconductor-based devices and provide insight into maintaining optimal electronic properties for water splitting applications.