Thus, in our work, φ for SUB and CPLX systems was calculated with a careful treatment of the slab thickness and dipole correction, which ensures the smooth and flat region of the electrostatic potential in vacuum E V , see Fig. (a). φ is then defined as the energy difference between E V and Fermi level E F . In the top panel of Fig. (a), we show an example of the effect of the adsorption of the BOV molecule on the electrostatic potential of the SUB system (see orange shadow). This alteration of the potential can result in an increase or decrease in φ , a magnitude that will be defined as ∆φ . with φ values spreading more broadly over the range [4.4, 5.4] eV. This exemplifies the effect of BOV-receptor intermolecular interactions and illustrates the pivotal role of φ in understanding the sensing performance of these molecular systems.