From Figure , it becomes evident that certain low-atomic-number elements, such as B, C, N, and O, relax significantly lower into the structure than tellurium does, suggesting a strong in-plane character of the X-Mo interaction. Nevertheless, even in such cases, dopants are not found withing the Mo layer, and thus sp 2 hybridization remains unavailable due to geometrical constraints imposed by the sheet. Instead, the sp λ type of hybridization, where 2 < λ ≤ 3 is generally expected, given the distinctive flattened trigonal-pyramidal bonding of the Te (or X) atoms with the middle-layer Mo atoms, resembling the coordination geometry in the buckled structure of silicene . With that said, this tendency of the bonding configurations does not persist for all dopants. As we examine the data for remaining elements, it becomes evident that as their atomic numbers rise, the value of ∆h X-Te tends to increase, implying an amplified influence of the lateral component in the X-Mo interaction. Consequently, this suggests a shift towards sptype hybridization states with a λ value closer to 3 rather than 2. This trend can be attributed to the expanding covalent radii of dopants with higher atomic numbers and the necessity for the new bonding configuration to conform to the geometric constraints imposed by the layer. Therefore, it is natural for larger elements to favor a greater vertical separation from Mo atoms to comply with these constraints and thus favor a stronger vertical interaction with neighboring atoms.