Notably, these relations have hitherto received little attention, despite their potential to serve as guiding principles in the design of sheets with desired properties. When examining the bonding energies presented in Figure , it becomes evident that each dopant forms strong chemical bonds with its neighboring Mo atoms. Notably, nitrogen (N) exhibits the most robust binding with the layer, boasting an E b value of -9.87 eV, closely followed by carbon (E b = -9.1619 eV) and oxygen (E b = -9.009 eV). In contrast, thallium (Tl) exhibits the weakest interaction with the E b energy of -1.99 eV. Indium (In) and iodine (I) give rise the second and third weakest bonding, with the energy values of -2.6264 eV and -2.785 eV, respectively. The data presented in Figure also reveals specific patterns related to the interaction between X and Mo. The binding energy gets subsequently weaker within each group for dopants from higher periods. This somewhat aligns with expectations, as the strength of covalent bonds is contingent on the overlap between the valence orbitals of the bonded atoms. In the case of the atoms adsorbed in the Te vacancy, the amount overlap with orbitals of Mo relative to the size of the dopant should naturally decrease for larger elements. Hence, the observed trend persists within each of the periodic groups. Furthermore, for each of the periodic rows (excluding the incomplete period 6), it is evident that group 14, 15 and 16 dopants give rise to the stronger X-Mo bonding interaction than those from groups 13 and 17. This already suggests some likely variation in orbital hybridization due to different valence configurations for elements in different groups. However, when we inspect the results in more detail, additional features become apparent. Namely, the binding interaction appear to favor lower-group elements in lower periods, but this tendency shifts as we progress to higher periods, with the binding strength becoming more favorable for higher-group elements. In period 2, the hierarchy of bond strength, depending on the group to which the dopant atom belongs, is 15, 14, 16, 13, and 17. Subsequently, as we advance to periods 3 and 4, this order shifts to groups 16, 15, 14, 13, and 17. Finally, for period 5, the sequence changes to 16, 15, 14, 17, and 13.