A new reactive Mo-S-C force field to explore structure and properties of MoS2-C 2D materials and films

Abstract

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 MoS2-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.