Tuning the Electronic and Chemical Properties of Monolayer MoS2Adsorbed on Transition Metal Substrates

Wei Chen, Elton J. G. Santos, Wenguang Zhu, Efthimios Kaxiras, Zhenyu Zhang

Research output: Contribution to journalArticlepeer-review

224 Citations (Scopus)


Abstract Image
Using first-principles calculations within density functional theory, we investigate the electronic and chemical properties of a single-layer MoS2 adsorbed on Ir(111), Pd(111), or Ru(0001), three representative transition metal substrates having varying work functions but each with minimal lattice mismatch with the MoS2 overlayer. We find that, for each of the metal substrates, the contact nature is of Schottky-barrier type, and the dependence of the barrier height on the work function exhibits a partial Fermi-level pinning picture. Using hydrogen adsorption as a testing example, we further demonstrate that the introduction of a metal substrate can substantially alter the chemical reactivity of the adsorbed MoS2 layer. The enhanced binding of hydrogen, by as much as ∼0.4 eV, is attributed in part to a stronger H–S coupling enabled by the transferred charge from the substrate to the MoS2 overlayer, and in part to a stronger MoS2-metal interface by the hydrogen adsorption. These findings may prove to be instrumental in future design of MoS2-based electronics, as well as in exploring novel catalysts for hydrogen production and related chemical processes.
Original languageEnglish
Pages (from-to)509-514
Number of pages6
JournalNano Letters
Issue number2
Early online date15 Jan 2013
Publication statusPublished - 13 Feb 2013


Dive into the research topics of 'Tuning the Electronic and Chemical Properties of Monolayer MoS2Adsorbed on Transition Metal Substrates'. Together they form a unique fingerprint.

Cite this