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Glenn "Max" McGee; Illinois Mathematics and Science Academy
Ron Hurlbut; Illinois Mathematics and Science Academy


silicene, density functional theory, silicon, electron, adatoms, electron, atoms, graphene, semiconductors


Chemistry | Engineering | Materials Chemistry | Materials Science and Engineering | Physical Sciences and Mathematics | Semiconductor and Optical Materials


Two-dimensional materials have attracted much research attention given their intriguing properties. The latest member of this class of materials is silicene. In this work, we investigate the adsorption of Fe, Co and Ni adatoms on silicene using plane-wave density functional theory calculations within the Perdew-Burke-Ernzerhof parameterization of the generalized gradient approximation for the exchange-correlation potential. In particular, we calculate the binding energy, magnetization, and projected electronic configurations of these adatoms adsorbed at different sites on the silicene. Our calculations show that the hole site (i.e. in the centre of a hexagonal-like arrangement of Si atoms) is the most stable configuration for all three elements. The Fe, Co and Ni adatoms were found to bind very strongly to the silicene, between 4-6 times stronger compared to their binding strength when adsorbed on graphene. Like graphene, wefindthat the Ni adatom binds strongest. We alsofindthat the binding strength is inversely proportional to the distance between the metal adatom and a Si atom in the silicene sheet. Our work suggests that these adatoms are stable on silicene and have potential to be used in applications such as spintronics and topological insulators.



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