A new reactive Mo-S-C force field to explore structure and properties of MoS 2-C 2D materials and films

I Ponomarev and T Polcar, COMPUTATIONAL MATERIALS SCIENCE, 241, 113034 (2024).

DOI: 10.1016/j.commatsci.2024.113034

We employed a Monte -Carlo optimization scheme to successfully create a novel ReaxFF parameter set tailored for the exploration of the structures and energetics of Mo-S-C materials. This force field underwent rigorous testing against Density Functional Theory (DFT) data and exhibited its efficacy in modeling a broad spectrum of structures, ranging from composite heterolayer 2D structures to fully amorphous coatings. Subsequently, we applied this force field to get insights into the structural formation of amorphous MoS 2 -C films. Our simulations yielded promising results, revealing, in agreement with the experimental findings, preferential formation of Mo-S and C -C bonds along with rapid phase segregation.

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