Combined Experimental and Computational Insight into the Role of Substrate in the Synthesis of Two-Dimensional WSe2.

Synthesis of large-area transition-metal dichalcogenides (TMDs) with controlled orientation is a significant challenge to their industrial applications. Substrate plays a vital role in determining the final quality of monolayer materials grown via the chemical vapor deposition process by controlling their orientation, crystal structure, and grain boundary. This study determined the binding energy and equilibrium distance for tungsten diselenide (WSe2) monolayers on crystalline and amorphous silicon dioxide and aluminum dioxide substrates. Differently oriented WSe2 monolayers are considered to investigate the role of the substrate in the orientation, binding strength, and equilibrium distance. This study can pave the way to synthesizing high-quality two-dimensional (2D) materials for electronic and chemical applications.

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy.

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys' wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system-i.e., four major elements of T91-using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

Role of tilt grain boundaries on the structural integrity of WSe2 monolayers.

Transition metal dichalcogenides (TMDCs) are potential materials for future optoelectronic devices. Grain boundaries (GBs) can significantly influence the optoelectronic properties of TMDC materials. Here, we have investigated the mechanical characteristics of tungsten diselenide (WSe2) monolayers and failure process with symmetric tilt GBs using ReaxFF molecular dynamics simulations. In particular, the effects of topological defects, loading rates, and temperatures are investigated. We considered nine different grain boundary structures of monolayer WSe2, of which six are armchair (AC) tilt structures, and the remaining three are zigzag (ZZ) tilt structures. Our results indicate that both tensile strength and fracture strain of WSe2 with symmetric tilt GBs decrease as the temperature increases. We revealed an interfacial phase transition for high-angle GBs reduces the elastic strain energy within the interface at finite temperatures. Furthermore, brittle cracking is the dominant failure mode in the WSe2 monolayer with tilted GBs. WSe2 GB structures showed more strain rate sensitivity at high temperatures than at low temperatures.

Effect of the Substrate on MoS2 Monolayer Morphology: An Integrated Computational and Experimental Study.

Synthesis of two-dimensional materials, specifically transition metal dichalcogenides (TMDs), with controlled lattice orientations is a major barrier to their industrial applications. Controlling the orientation of as-grown TMDs is critical for preventing the formation of grain boundaries, thus reaching their maximum mechanical and optoelectronic performance. Here, we investigated the role of the substrate's crystallinity in the growth orientation of 2D materials using reactive molecular dynamics (MD) simulations and verified with experimental growth using the chemical vapor deposition (CVD) technique. We considered MoS2 as our model material and investigated its growth on crystalline and amorphous silica and sapphire substrates. We revealed the role of the substrate's energy landscape on the orientation of as-grown TMDs, where the presence of monolayer-substrate energy barriers perpendicular to the streamlines hinder the detachment of precursor nuclei from the substrate. We show that MoS2 monolayers with controlled orientations could not be grown on the SiO2 substrate and revealed that amorphization of the substrate changes the intensity and equilibrium distance of monolayer-substrate interactions. Our simulations indicate that 0° rotated MoS2 is the most favorable configuration on a sapphire substrate, consistent with our experimental results. The experimentally validated computational results and insight presented in this study pave the way for the high-quality synthesis of TMDs for high-performance electronic and optoelectronic devices.