Speakers: James P. Lewis (Department of Physics, West Virginia University, Morgantown, WV 26506-6315, United States, james [dot] lewis
mail [dot] wvu [dot] edu)
Place: Institute of Physics,CAS, Cukrovarnická 10, Prague 6, library - building A, 1st floor
Presented in English
Organisers:
Department of Thin Films and Nanostructures
The search for new photocatalytic materials is enhanced by computational materials by design algorithms. Here, we present the application of high-throughput calculations to a class of photocatalytic delafosside oxide materials. In these materials, there is an intriguing problem of a forbidden optical transition (Laporte selection rule), which is prototypical of many delafossite systems, yielding transparent, but conducting materials. Delafossite oxides are of the form ABO2, hence alloying at the A or B site will yield an alloyed material with enhanced photo-absorption resulting from symmetry breaking. We will present results of AB11-xB2xO2 alloys using high-throughput calculations and data mining techniques, we show the most likely positional configurations for x = 0.00 through x = 0.10 of the B2-site atoms relative to one another. Implications of this result and applications of the techniques used are discussed, including the development of candidate materials via high-throughput analysis of constituent search-space. We will present the optical properties of optimal (energetically) delafossite oxide candidates.
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