Title

Single layer MoS2 on the Cu(111) surface: First-principles electronic structure calculations

Authors

Authors

D. Le; D. Z. Sun; W. H. Lu; L. Bartels;T. S. Rahman

Comments

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Abbreviated Journal Title

Phys. Rev. B

Keywords

MONOLAYER MOS2; TRANSISTORS; GRAPHENE; Physics, Condensed Matter

Abstract

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.

Journal Title

Physical Review B

Volume

85

Issue/Number

7

Publication Date

1-1-2012

Document Type

Article

Language

English

First Page

5

WOS Identifier

WOS:000300660400005

ISSN

1098-0121

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