Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Layered materials, such as \ce{MoS2}, have a wide range of potential applications due to the properties of a single layer which often differ from the bulk material. They are of particular interest as ultra-thin diffusion barriers in semi-conductor device interconnects and as supports for low dimensional metal catalysts. Understanding the interaction between metals and the \ce{MoS2} monolayer is of great importance when selecting systems for specific applications. In previous studies the focus has been largely on the strength of the interaction between a single atom or a nanoparticle of a range of metals, which has created a significant knowledge gap in understanding thin film nucleation on 2D materials. In this paper, we present a density functional theory (DFT) study of the adsorption of small Co and Ru structures, with up to four atoms, on a monolayer of \ce{MoS2}. We explore how the metal-substrate and metal-metal interactions contribute to the stability of metal clusters on \ce{MoS2}, and how these interactions change in the presence of a sulphur vacancy, to develop insight to allow prediction of thin film morphology. The strength of interaction between the metals and \ce{MoS2} is in the order Co > Ru. The competition between metal-substrate and metal-metal interaction allows us to conclude that 2D structures should be preferred for Co on \ce{MoS2}, while Ru prefers 3D structures on \ce{MoS2}. However, the presence of a sulphur vacancy decreases the metal-metal interaction, indicating that with controlled surface modification 2D Ru structures could be achieved. Based on this understanding, we propose Co on \ce{MoS2} as a suitable candidate for advanced interconnects, while Ru on \ce{MoS2} is more suited to catalysis applications.

Prediction of Co and Ru Nanocluster Morphology on 2D MoS2 from Interaction Energies

Layered materials, such as \ce{MoS2}, have a wide range of potential applications due to the properties of a single layer which often differ from the bulk material. They are of particular interest as ultra-thin diffusion barriers in semi-conductor device interconnects and as supports for low dimensional metal catalysts. Understanding the interaction between metals and the \ce{MoS2} monolayer is of great importance when selecting systems for specific applications. In previous studies the focus has been largely on the strength of the interaction between a single atom or a nanoparticle of a range of metals, which has created a significant knowledge gap in understanding thin film nucleation on 2D materials. In this paper, we present a density functional theory (DFT) study of the adsorption of small Co and Ru structures, with up to four atoms, on a monolayer of \ce{MoS2}. We explore how the metal-substrate and metal-metal interactions contribute to the stability of metal clusters on \ce{MoS2}, and how these interactions change in the presence of a sulphur vacancy, to develop insight to allow prediction of thin film morphology. The strength of interaction between the metals and \ce{MoS2} is in the order Co > Ru. The competition between metal-substrate and metal-metal interaction allows us to conclude that 2D structures should be preferred for Co on \ce{MoS2}, while Ru prefers 3D structures on \ce{MoS2}. However, the presence of a sulphur vacancy decreases the metal-metal interaction, indicating that with controlled surface modification 2D Ru structures could be achieved. Based on this understanding, we propose Co on \ce{MoS2} as a suitable candidate for advanced interconnects, while Ru on \ce{MoS2} is more suited to catalysis applications.

Exciton–phonon coupling and power dependent room temperature photoluminescence of sulphur vacancy doped MoS2via controlled thermal annealing

A direct investigation of the exciton–phonon coupling in 2D doped MoS2 by means of power dependent photoluminescence and resonant Raman spectroscopy at room temperature.

Engineering sulphur vacancy in VS2 as high performing zinc-ion batteries with high cyclic stability

Zn2+ diffusion into S-deficient VS2 is enhanced due to lower adsorption energy and slightly wider interlayer spacing of VS2.