Journal
NANO LETTERS
Volume 13, Issue 2, Pages 509-514Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl303909f
Keywords
Density functional theory; MoS2-metal contacts; Schottky barrier; hydrogen adsorption; catalyst
Categories
Funding
- U.S. National Science Foundation [0906025]
- National Natural Science Foundation of China [11034006]
- U.S. Department of Energy [DE-FG03-02ER45958]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0906025] Funding Source: National Science Foundation
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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 similar to 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.
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