UC Berkeley

This thesis aims to conduct a data-driven approach to probe exotic physical properties of high-symmetry porous graphene structures. The physical properties of graphene nanostructures are highly dependent on their symmetry, size and edge configuration. Therefore, it is difficult to design and identify suitable candidates as viable synthetic targets. We conducted a mathematical complete enumeration of more than 2 billion nanographene molecules, invented the algorithm of isohedral tiling of cavities to construct a library of 2-dimensional planar benzoid porous graphene networks with 20 million highly symmetric structures, and ran high-throughput electronic structure simulations for 100,000 planar structures. A total of more than 100 structures with topological flat bands and topological bound states near the Fermi energy level are identified. Those structures could pave the way for potential realization of strongly-correlated physics including superconductivity, quantum anomalous Hall effect and excitonic insulators.