A framework for the design of nanomaterials with targeted applications

Engineered nanomaterials are the key building blocks of modern optoelectronic devices and understanding their structure-property relationship can lead to breakthroughs in device design. Even if we suspect that there may be many structures that are consistent with the targeted property, finding a single one may be a daunting, but often also unnecessary, task because of the enormous space of material parameters. Here, I will show how to parametrize the structure via a set of structural features using the targeted physical property as a constraint. Structural features are extracted from our procedure such that they are relevant to the targeted property/ies and linked to the underlying full atomistic structure. I will discuss the conditions under which the representation of the structure via structural features can be very similar, ideally equivalent, to the full structure \emph{only} relative to our targeted properties. Finally, I will demonstrate the importance and validity of the approach using the example application of engineered nanomaterials for third-generation photovoltaics solar cells.