We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS2, WS2, MoSe2 and WSe2. We also propose a mixing rule to extend the parameters to their heterostructures. Moir\'e superlattices of twisted bilayer TMDs have been recently shown to host shear solitons, topological point defects and ultraflatbands close to the valence band edge. Performing structural relaxations at the DFT level is a major bottleneck in the study of these systems. We show that the parametrized KC potential can be used to obtain atomic relaxations in good agreement with DFT relaxations. Furthermore, the moir\'e superlattices relaxed using DFT and the proposed forcefield yield very similar electronic band structures.
@article{arxiv.1903.09920,
title = {Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moir\'e Superlattices},
author = {Mit H. Naik and Indrajit Maity and Prabal K. Maiti and Manish Jain},
journal= {arXiv preprint arXiv:1903.09920},
year = {2019}
}