All computations were conducted using density functional theory (DFT) with plane-wave and pseudopotential approach, as implemented in the QUANTUM ESPRESSO code The Rappe-Rabe-Kaxiras-Joannopoulos ultrasoft-type potentials and Perdew-Burke-Ernzerhof (PBE) parametrization of the generalized-gradient approximation (GGA) for exchange, and correlation were used. Accurately describing electronic states near the Fermi level holds paramount importance due to its significant influence on the molecule-sheet interaction. Consequently, during the testing phase of the investigation, we considered the Hubbard correction and the hybrid Heyd-Scuseria-Ernzerhof (HSE) functional. However, since the PBE method already yielded a low error in the electronic band gap (less than 5%), more computationally expensive methods did not demonstrate substantial improvements in accuracy. This observation could be one of the reasons why PBE is widely utilized for modeling TMDs . VdW interactions were corrected for using the Grimme's DFT-D3 method . Previous reports have indicated that the PBE+D3 treatment adequately describes the electronic properties of TMD monolayers . The cutoff energy for wave function was set to 500 Ry and 50 Ry for electron density. Brillouin zone integration was performed using Monkhors-Pack grid of 12 × 12 × 1 . Convergence criteria for total energy was set to 10 -8 eV. Charge transfer values were calculated from Löwdin population analysis . This method returns pseudoelectron density from valence bands, with core electrons not included.