Enhanced photocatalytic activity of nonmetal doped monolayer MoSe2 by hydrogen passivation: First-principles study

Using first-principle calculations, we have systematically investigated the enhancement of photocatalytic activity in nonmetal (NM) (B, C, Si, N, P and As) doped monolayer MoSe2 after hydrogen (H) passivation. We have found that incorporation of the NM atoms into MoSe2 will be easier in the presence of H. Moreover, H-passivation can enhance the photocatalytic activity of doped MoSe2 by suppressing the recombination of photogenerated electron/hole pairs and increasing the reduction ability of photogenerated electrons, especially in C-2H doped MoSe2. This work provides a useful guidance of H passivation, since H is abundant in the processing or application environment and its interaction with NM acceptors is inevitable.