Structure-Property Relationships in Nanostructured Materials: Aqueous Semiconductor Interfaces
Understanding structure-property relationships in fields as diverse as nanoscale electronic junctions, heterogeneous catalysis, electrochemistry and energy storage often starts by meeting the challenge of identifying key structure motifs. For the theorist this is followed by tackling the problem of calculating the relevant functional characteristics, also challenging, particularly for excited state properties. I will discuss the modern toolbox for these problems, including a brief outline of the basic physical ingredients of modern manybody perturbation theory which enables studies of excited state properties. I will then discuss its application in the context of the search to develop new materials for use in photocatalysis. In particular, I will discuss the search for key structural motifs at semiconductor-water interfaces and the connection to electrochemical energy level alignment.