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Single layer MoS2on the Cu(111) surface: First-principles electronic structure calculations
Physical Review B
First principles calculations of the geometric and electronic structures of a single layer of molybdenum disulfide (MoS2) on Cu(111) utilizing the van der Waals density functional show three energetically equivalent stacking types and a Moiré pattern whose periodicity is in agreement with experimental findings. The layer is found not to be purely physisorbed on the surface, rather there exists a chemical interaction between it and the Cu surface atoms. We also find that the MoS2 film is notdoi:10.1103/physrevb.85.075429 fatcat:eb7d2wu5sbehzi5exhouyyr75m