“…Moreover, 2D nature means short distance for the generated electrons and holes to migrate, reducing the possibility of electron–hole recombination, and then giving high quantum yields. Enlightened by some 2D materials which are predicted to be photocatalysts for water splitting under visible light,[[qv: 15b]],16 and especially some proved good photocatalysts in experiments such as g‐C 3 N 4 ,17 we investigated the band edges and optical properties of MPS 3 (M = Fe, Mn, Ni, Cd, Zn) and MPSe 3 (M = Fe, Mn) monolayers to screen more proper photocatalysts for water splitting. Then the carrier mobility was calculated through deformation potential (DP) theory for MnPSe 3 monolayer which is a direct‐band‐gap semiconductor and has strong absorption in the visible‐light region.…”