This study introduces a computational approach to chemically modify initially inert surfaces of MoTe 2 through single-atom doping. We explored twenty-two doped layers, selecting dopants from the p-block, spanning boron to bismuth. All dopants effectively adsorbed in the Te vacancy of MoTe 2 , leading to diverse bonding types with neighboring Mo atoms. This diversity, in turn, facilitates varied doping effects. The observed differences primarily depend on the interplay between the valence configuration and covalent radii of the dopant, influencing charge accumulation on the dopant, the out-of-plane nature of the X-Mo interaction, and the geometric availability of the adsorption site.