Supplementary Information

Refer to the supplementary material for the following plots: Adhesive and strain energies of the TiS2/MoS2 heterostructure; Kinetic energy variation of the bilayer-MoS2 as a function of time (fs); 2D histogram plots showing the error distributions of total energies and forces for both the training and test sets of the bilayer-MoS2, bilayer-TiS2, and TiS2/MoS2 heterostructure; Interlayer energy versus interlayer distance plot using MTP+D3-dispersion correction technique for three distinct bilayers; Interlayer distances (Å) of the structures obtained utilizing the MLIP and DFT approaches; Estimated thermal conductivity values (λ∞) for bilayer-MoS2 using different approaches.