7th Users' Conference of IT4Innovations

MoS2 crystallization via Reactive Molecular Dynamics Simulations

31 Oct 2023, 10:30

20m

atrium (IT4Innovations)

User's talk Users' talks Users' Talks IV

Speaker

Ilia Ponomarev (Czech Technical University in Prague)

Description

Molybdenum disulfide, $MoS_2$, is a layered material from transition metals dichalcogenide (TMD) family[1]. Applications of TMDs range from tribological coatings[2,3] to electronics[4], optics[5] and catalysis[6].

TMD films are commonly prepared as an amorphous material. Tribological applications rely on a natural tendency of TMDs to crystallize during sliding. Catalysis applications might benefit from creating specific defects[7-10]. Electronics applications might require achieving very high crystallinity in tricky conditions, e.g. $MoS_2$ on polymer film for flexible stretchable photodetectors[11].

Several computational studies were recently dedicated to $MoS_2$ crystallization, employing ab initio methods[12,13] and reactive molecular dynamics with REBO[14] and ReaxFF[15,16] empirical potentials. However, ab initio methods are computationally expensive, while classical MD methods strongly depend on the quality of the force field.

We recently developed a ReaxFF force field for the Mo-S-(C-O) system[17,18]. This parameterization, unlike others, matches DFT energies in a wide range of configurations and reproduces crystallization of $MoS_2$ in melt-quench simulations[17] and during simulated sliding[18] at reasonable temperatures and pressures.

In this study we apply our ReaxFF to exploring crystallization of $MoS_2$. We study the kinetics and mechanism of crystallization depending on setup, temperature, load, density, sliding, stoichiometry, impurities. Our goal is to provide valuable insights that would enable a more intelligent approach to material design for a wide variety of applications.

References
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[18] A. Bondarev et al, ACS Appl. Mater. Interfaces, Dec. 2022, doi: 10.1021/acsami.2c15706.