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Deconstruction of the Electronic Properties of a Topological Insulator with a Two-Dimensional Noble Metal–Organic Honeycomb–Kagome Band Structure

Some metal–organic (MO) lattices with a strong spin–orbit coupling (SOC) have been predicted to behave as two-dimensional topological insulators (2D-TIs). The polarization of metallic edge states with the opposite electron spin in 2D-TIs, in otherwise insulating 2D MO sheets, is interesting for spintronic technology. The 2D-TI character of MO lattices, however, has not been confirmed by experiment. The main challenge has been that MO lattices usually self-organize on metal substrates, which can introduce interactions that modify and can even suppress the topological character. We calculate the topological properties of 2D metal–organic honeycomb lattice composed of noble metal atom vertices and bidentate 1,4-phenylene diisocyanide (PDI) linkers, which form metal–organic honeycomb–Kagome lattices (MOHKLs) band structure, free and on metal substrates. The selection of vertices and linkers can independently tune the SOC and transport properties. Calculations predict that unsupported 2D MOHKLs indeed possess ...