Effects of lanthanides doping on the optical properties of graphene/WSe2 heterostructure based on ab-initio calculations

Based on the density functional theory, we discussed the electronic and optical properties of graphene/ WSe₂ (GW) heterostructure after lanthanides doping. Red shift appears and the optical parameter values are improved in the low energy region after the lanthanides are doped. Different doping types are also discussed. In the case of single doping, substitute Yb atom on W site will improve the peak values of the optical parameters greatly. In the case of co-doping, it is found that the effect will be more obvious when the two doped lanthanide atoms are located in the second neighboring positons. These results suggest that lanthanides doping does adjust the electronic structure and improve the optical properties of GW heterostructures, which providing useful guidance for the design of novel optical nanodevices based on two-dimensional materials.