English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We explore the adsorption of MoS2 on a range of metal substrates by means offirst-principles density functional theory calculations. Including van derWaals forces in the density functional is essential to capture the interactionbetween MoS2 and a metal surface, and obtain reliable interface potential stepsand Schottky barriers. Special care is taken to construct interface structuresthat have a mismatch between the MoS2 and the metal lattices of <1%. MoS2 ischemisorbed on the early transition metal Ti, which leads to a strongperturbation of its (electronic) structure and a pinning of the Fermi level0.54 eV below the MoS2 conduction band due to interface states. MoS2 isphysisorbed on Au, where the bonding hardly perturbs the electronic structure.The bonding of MoS2 on other metals lies between these two extreme cases, withinterface interactions for the late 3d transition metals Co, Ni, Cu and thesimple metal Mg that are somewhat stronger than for the late 4d/5d transitionmetals Pd, Ag, Pt and the simple metal Al. Even a weak interaction, such as inthe case of Al, gives interface states, however, with energies inside the MoS2band gap, which pin the Fermi level below the conduction band.

A first-principles study of van der Waals interactions and lattice mismatch at MoS2/metal interfaces