The Waterloo Institute for Nanotechnology (WIN) and the Center for Nanointegration Duisberg-Essen (CENIDE) are pleased to present Miguel Marques, Professor in the Department of Mechanical Engineering at Ruhr-University Bochum, for a joint virtual 2D-MATURE seminar titled "Searching for Novel Binary and Ternary 2D Materials."
Virtual viewing in QNC 1501. Refreshments will be provided! Registration required.
Searching for Novel Binary and Ternary 2D Materials
Abstract
We present a symmetry-based systematic approach to explore the structural and compositional richness of two-dimensional materials. We use a combinatorial engine that constructs candidate compounds by occupying all possible Wyckoff positions for a certain space group with combinations of chemical elements. In this way we unveil an unprecedented variety of two-dimensional materials, covering the whole periodic table in more than 30 different stoichiometries. Among the discovered structures, we find examples that can be built by decorating nearly all Platonic and Archimedean tesselations as well as their dual Laves or Catalan tilings. We also obtain a rich, and unexpected, polymorphism for some specific compounds. We further accelerate the exploration of the chemical space of two-dimensional materials by employing machine-learning-accelerated prototype search, based on the structural types discovered in the systematic search. Finally, we present a couple of examples exhibiting interesting properties such as flat bands.
Biography