Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations
Abbreviated Journal Title
Phys. Rev. B
MONOLAYER MOS2; TRANSISTORS; GRAPHENE; Physics, Condensed Matter
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 Moire 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 appreciably buckled, while the top Cu layer gets reorganized and vertically disordered. The sizes of Moire 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.
Physical Review B
"Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations" (2012). Faculty Bibliography 2010s. 2911.