Abstract
The geometries, electronic structures, adsorption, diffusion, and nucleation behaviors of Pdn (n = 1–5) clusters on MoS2 monolayers (MLs) were investigated using first principles calculations to elucidate the initial growth of metal on MoS2. The results demonstrate that Pd clusters can chemically adsorb on MoS2 MLs forming strong Pd–S covalent bonds with significant ionic character. We investigated the initial growth mode of Pd clusters on MoS2 monolayers and found that Pdn clusters tend to adopt pyramid-like structures for n = 4–5 and planar structures lying on MoS2 substrates for n = 1–3. It can be explained by the competition between adsorbate–substrate and the intra-clusters’ interactions with the increasing coverage. Compared with pristine MoS2 MLs, the work function was reduced from 5.01 eV upon adsorption of Pd monomer to 4.38 eV for the case of the Pd5 clusters due to the charge transfer from Pd clusters to MoS2 MLs. In addition, our calculations of the nucleation and diffusion behaviors of Pd clusters on MoS2 MLs predicted that Pd is likely to agglomerate to metal nanotemplates on MoS2 MLs during the epitaxial stacking process. These findings may provide useful guidance to extend the potential technological applications of MoS2, including catalysts and production of metal thin films, and the fabrication of nanoelectronic devices.
Highlights
In recent years, two-dimensional (2D) layered transition metal dichalcogenides (TMDs), MoS2, exhibiting excellent electronic and optical properties, have drawn great attention due to their potential applications in flexible nanoelectronics, photonic devices, memory devices, etc. [1,2,3,4]
A series of experimental and theoretical studies have confirmed that MoS2 monolayers (MLs) decorated with metal nanoparticles (NPs) could potentially extend its functionalities as novel catalysts, spintronic devices, and thermoelectric and photoelectric materials, which is owing to the unique size-dependent properties of metal nanoparticles [5,6,7,8]
Fu et al [6] found that Au nanoparticles on two-dimensional MoS2 nanosheets can be used to fabricate an attractive alternative photoanode for efficient photoelectron chemical miRNA detection
Summary
Two-dimensional (2D) layered transition metal dichalcogenides (TMDs), MoS2, exhibiting excellent electronic and optical properties, have drawn great attention due to their potential applications in flexible nanoelectronics, photonic devices, memory devices, etc. [1,2,3,4]. Two-dimensional (2D) layered transition metal dichalcogenides (TMDs), MoS2, exhibiting excellent electronic and optical properties, have drawn great attention due to their potential applications in flexible nanoelectronics, photonic devices, memory devices, etc. Fu et al [6] found that Au nanoparticles on two-dimensional MoS2 nanosheets can be used to fabricate an attractive alternative photoanode for efficient photoelectron chemical miRNA detection. Burman and co-workers [7] successfully fabricated Pt decorated MoS2 nanoflakes, and further confirmed its potential application as the sensing layer of an ultrasensitive resistive humidity sensor. Guo et al [10] used 2D MoS2 effectively decorated with Au nanoparticles to improve the performance of flexible thermoelectric materials, which may become an alternative material for wearable thermoelectric devices. The MoS2–Pd nanoparticle hybrid structure was used to engineer the oxide/electrode interface of hafnium oxide (HfOx)-based metal oxide-based, resistive random-access memory, which has huge potential application in the field of data storage and wearable electronics [11]
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