Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS<sub>2</sub>

نویسندگان

چکیده

The properties of MoS2 can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance for various applications, including catalysis and tribology. To enable investigation Ni-doped with reactive molecular dynamics simulations, we developed a new ReaxFF force field describe this material. parameters were match large set density functional theory (DFT) calculations 2H-MoS2 doped Ni, at four different sites (Mo-substituted, S-substituted, octahedral intercalation, tetrahedral intercalation), under uniaxial, biaxial, triaxial, shear strain. was evaluated by comparing ReaxFF- DFT-relaxed structural parameters, tetrahedral/octahedral energy difference in 2H, energies 1H 1T monolayers, 2H structures vacancies. We demonstrated application simulations sputtering deposition annealing films. Results show that successfully model phase transition from amorphous crystalline. newly used subsequent investigations study behavior using simulations.

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ژورنال

عنوان ژورنال: Journal of Physical Chemistry C

سال: 2023

ISSN: ['1932-7455', '1932-7447']

DOI: https://doi.org/10.1021/acs.jpcc.3c00668