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The realization of air-stable 2D metals epitaxial to SiC and capped bygraphene creates a potentially immense chemical space of 2D metals and alloysthat could expand the variety of solid-state excitations unique to 2D metalsbeyond what is known for graphene and niobium/tantalum chalcogenides. Weperform a high-throughput computational survey from first-principles predictingthe structures and stabilities of all metals in the periodic table when theyintercalate graphene/SiC. Our results not only agrees with all experimentallyknown metal/SiC structures explored so far, but also reveals conspicuous trendsrelated to metal cohesive energies and metal-silicon bonding. For specialgroups of metals, a small bandgap opens, relying on appropriate electronfilling and substrate-induced symmetry breaking. From this gappingstabilization, we derive alloying rules unique to 2D metals.

Atlas of 2D metals epitaxial to SiC: filling-controlled gapping conditions and alloying rules