Single layer MoS2on the Cu(111) surface: First-principles electronic structure calculations

Duy Le, Dezheng Sun, Wenhao Lu, Ludwig Bartels, Talat S. Rahman
2012 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 not
more » ... eciably buckled, while the top Cu layer gets reorganized and vertically disordered. The sizes of Moiré patterns for a single layer of MoS2 adsorbed on other close packed metal surfaces are also estimated by minimizing the lattice mismatch between the film and the substrate.
doi:10.1103/physrevb.85.075429 fatcat:eb7d2wu5sbehzi5exhouyyr75m