Engineering of nanomaterials by following the flow of structural information guided by targeted outcome

A fundamental understanding of materials over multi-length scales -- with the aim of designing novel nanomaterials and breakthroughs in modern technology is still pending. On the several-atom scale, it has been possible to explore the range of geometrically possible structures and predict new materials that have targeted physical/mechanical properties. However, the question of using those materials in real sizes and ``real world'' applications is still open. For larger systems, the structure of a material is represented by so-called structural ``motifs'' such as composition profile, shape, confining potential, or representative volume elements. Here, I will present a methodology based on generalized information theory, where information is conceived in terms of uncertainty. I will demonstrate a mathematical formalism of how to (i) track the loss of structural information between the atomistic description of the structure and description via structural motifs, and (ii) develop a procedure to find the structural motifs responsible for controlling a targeted physical property. To illustrate validity of the approach, I will discuss the design of nanomaterials for intermediate-band solar cells, and how to engineer optimized nanomaterials that can exceed the light-trapping limit.