Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules

<p>We provide the numerical data for the projected unit cell band structures of the four TMDCs; for the hybrid systems, we include in- and output files of the geometry optimizations as well as&nbsp;the band structure calculations, together with the post-processed final&nbsp;band energies and spectral weights; for the isolated molecules, we provide the data files of relevant orbitals mapped to the Brillouin zone&nbsp;in conjunction with a python script for visualization</p>