DFT calculations of the structure and stability of copper clusters on MoS₂.

ABSTRACT: Layered materials, such as MoS₂, are being intensely studied due to their interesting properties and wide variety of potential applications. These materials are also interesting as supports for low-dimensional metals for catalysis, while recent work has shown increased interest in using 2D materials in the electronics industry as a Cu diffusion barrier in semiconductor device interconnects. The interaction between different metal structures and MoS₂ monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row transition metals, as well as Ag and Au.

SUBMITTER: Nies CL 

PROVIDER: S-EPMC7059439 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature