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The inorganic layered crystal (ILC) MoS 2  in low dimensions is considered as one of the most promising and efficient semiconductors. To enable the magnetism and keep intrinsic crystal structures, we carried out a first-principles study of the magnetic and semiconductive monolayer MoS 2  adsorbed with the Mn n  (n = 1–4) clusters, and bilayer MoS 2  intercalated with the same clusters. Geometric optimizations of the Mn n @MoS 2  systems show the complexes prefer to have Mn n @MoS 2 (M) pizza and Mn n @MoS 2 (B) sandwich forms in the mono- and bi-layered cases, respectively. Introductions of the clusters will enhance complex stabilities, while bonds and charge transfers are found between external Mn clusters and the S atoms in the hosts. The pizzas have medium magnetic moments of 3, 6, 9, 4 μ B  and sandwiches of 3, 2, 3, 2 μ B  following the manganese numbers. The pizzas and sandwiches are semiconductors, but with narrower bandgaps compared to their corresponding pristine hosts. Direct bandgaps were found in the Mn n @MoS 2 (M) (n = 1,4) pizzas, and excitingly in the Mn 1 @MoS 2 (B) sandwich. Combining functional clusters to the layered hosts, the present work shows a novel material manipulation strategy to boost semiconductive ILCs applications in magnetics.

Magnetic MoS2 pizzas and sandwiches with Mnn (n = 1–4) cluster toppings and fillings: A first-principles investigation