The orbital hybridization of the dopant and the corresponding X-Mo bonding configuration should manifest in the optimized structure of the doped sheet. Specifically, the dopants will exhibit variations in their lateral positions, with some either rising or descending within the structure, depending on their specific bonding configuration. To elucidate the nature of the X-Mo interaction and conduct a more comprehensive analysis of the doping process, we quantified the difference in vertical position (Z coordinate) between each dopant and the upper tellurium layer. This parameter is shown on Figure (purple bars), and is calculated as follows