Transition metal (Mn, Fe, Co, Ni) and nitrogen co-doping for improving the photocatalytic activity of monolayer MoS2

Exploring efficient photocatalyst is important for environmental protection. In this work, we systematically investigate the doping configuration, formation energy, band structures, density of state, recombination rate, catalytic active site, work function, redox potential, and optical absorption properties of transition metal and nitrogen co-doped monolayer MoS2. In transition doped MoS2, transition metal atoms replace Mo. Transition metal and nitrogen atoms substitute Mo and S atoms in transition metal and nitrogen co-doped MoS2, respectively. Compared with undoped MoS2, transition metal and nitrogen co-doped MoS2 have low photogenerated carrier recombination rate, abundant catalytic active sites, small work function, suitable redox potentials, and strong light absorption, especially Mn-N and Ni-N co-doped MoS2.