In order to provide a comprehensive characterization of the impact of p-block doping on the chemical activity of MoTe 2 , we conducted an examination of 22 elements (X) spanning from boron to bismuth. We excluded noble gases and radioactive elements from our investigation due to their limited suitability for substitutional doping. Our chosen doping model utilizes a 4 × 4 MoTe 2 supercell, comprising 48 atoms, as illustrated in the side view depicted in Figure . The doping process involves the removal of one tellurium atom from the upper Te plane (Figure ), followed by the adsorption of a dopant into the resulting vacancy (Figure ). This model results in a doped structure with a 2% substitution rate, which should make such sheets feasible to fabricate .