Effects of Vacancy and Ti Doping in 2D Janus MoSSe on Photocatalysis

Two-dimensional (2D) Janus transitional metal dichalcogenides (TMDCs) have great potential for photocatalytic water splitting due to their novel properties induced by the unique out-of-plane asymmetric structures. Here, we systematically investigate geometric, electronic and optical of 2D MoSSe with titanium doping vacancies explore synergistic effects on activity. We find that there are effective attractions between substituted or adsorbed Ti atoms S/Se vacancies. The adatoms dramatically extend light absorption range infrared region. coexisting will modulate transition photo-excited electrons, thereby enhancing sunlight absorption. either existing alone introduce smaller lattice distortion compared these induce mass charge carriers. configuration S vacancy Se-surface exhibits most significant best overall performance. Our work reveals mechanism in TMDCs, also propose a new practical strategy improve performance photocatalysts.