Development and Application of a ReaxFF Reactive Force Field for Ni- Doped MoS₂

K Mohammadtabar and E Guerrero and SR Garcia and YK Shin and ACT van Duin and DA Strubbe and A Martini, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12171-12183 (2023).

DOI: 10.1021/acs.jpcc.3c00668

The properties of MoS2 can be tuned or optimizedthroughdoping. In particular, Ni doping has been shown to improve the performanceof MoS2 for various applications, including catalysis andtribology. To enable investigation of Ni-doped MoS2 withreactive molecular dynamics simulations, we developed a new ReaxFFforce field to describe this material. The force field parameterswere optimized to match a large set of density functional theory (DFT)calculations of 2H-MoS2 doped with Ni, at four differentsites (Mo-substituted, S-substituted, octahedral intercalation, andtetrahedral intercalation), under uniaxial, biaxial, triaxial, andshear strain. The force field was evaluated by comparing ReaxFF- andDFT-relaxed structural parameters, the tetrahedral/octahedral energydifference in doped 2H, energies of doped 1H and 1T monolayers, anddoped 2H structures with vacancies. We demonstrated the applicationof the force field with reactive simulations of sputtering depositionand annealing of Ni-doped MoS2 films. Results show thatthe developed force field can successfully model the phase transitionof Ni-doped MoS2 from amorphous to crystalline. The newlydeveloped force field can be used in subsequent investigations tostudy the properties and behavior of Ni- doped MoS2 usingreactive molecular dynamics simulations.

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