| AVS 59th Annual International Symposium and Exhibition | |
| Nanometer-scale Science and Technology | Tuesday Sessions |
| Session NS+EN+GR-TuA |
| Session: | Nanomaterials in Two and Three Dimensions |
| Presenter: | D. Le, University of Central Florida |
| Authors: | D. Le, University of Central Florida T.S. Rahman, University of Central Florida |
| Correspondent: | Click to Email |
We present results of first principles electronic structure calculations, using van der Waals density functional theory, of the adsorption of a single layer of Molybdenum disulfide (MoS2) on several close-packed metal surfaces. On Cu(111) we find three energetically equivalent stacking types and a Moiré pattern whose periodicity is in agreement with experimental findings [1]. 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 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. The Moiré patterns on Ir(111), Pt(111), and Ru(0001) are particularly interesting as the MoS2 layer is found to bind more strongly on them than on Cu(111). We compare the nature of the bond in these three substrates with that on Cu(111).
[1] D. Kim, D. Sun, W. Lu, Z. Cheng, Y. Zhu, D. Le, T. S. Rahman, and L. Bartels, Langmuir 27, 11650 (2011).
* This work was supported in part by the U.S. Department of Energy under Grant No. DE-FG02-07ER15842.