Functional Materials and Nanostructures as a Design Problem

Physical and Analytical Chemistry Seminar

Lecturer: Professor Alex Zunger

22-22 Jan 2017 @ 12:30

Location: Faculty Seminar Room

Abstract: The history of material research and condensed matter physics has often proceeded via accidental discovery of compositions and structures with interesting physical properties – superconductors, Photo catalytic compounds, solar absorbers,magneto-resistors to name a few. Such accidental discoveries are generally a blessing but at the same time one wonders is accidentally we did not discover the property’s we really need. Here we explore an alternative: for many applications we know well what type of physical properties we want, except that we do not know a material that has those target properties. The question posed in this talk is: does it make sense to first declare the property you really want, then find the structure and material that has this property. The obvious obstacle is that there are innumerably many possible atomic structures that could, in principle, be made even from a few elements and we do not know which structure would have the desired target property. It turns out that modern atomic-resolution quantum mechanics (i.e., atomistic electronic structure theory) can be combined with biologically- inspired (evolutionary) “ Genetic Algorithms” to scan a truly astronomic number of atomic configurations in genomic-like search of the one(s) that have desired, target materials properties. Once the number of configurations with target property is narrowed down to a few, laboratory synthesis and conventional characterisation become viable . Some examples of crystalline materials will be given where interesting design and  discoveries were made by such an Inverse approach