Fig. 1. Top views of monolayer WSe₂ doping: (a) Top view of single layer WSe₂ 3 × 3 × 1 supercell boron doped; (b) top view of single layer WSe₂ 3 × 3 × 1 supercell carbon doped; (c) top view of single layer WSe₂ 3 × 3 × 1 supercell nitrogen doped; (d) top view of single layer WSe₂ 3 × 3 × 1 supercell oxygen doped.

Fig. 2. Energy band structures of (a) monolayer WSe₂, (b) grapheme, and (c) WSe₂/graphene heterostructure. The n-type (p-type) SBH are indicated between the Fermi level and the conduction band minimum (the valence band maximum) of the WSe₂ layer. The Fermi level is set to zero and marked by red dotted lines.

Fig. 3. Three-dimensional charge density difference plots of WSe₂/graphene heterostructure: (a) Side view; (b) top view.

Fig. 4. Calculated total density of states and the corresponding partial density of states of WSe₂/graphene heterostructure.

Fig. 5. Band structures: (a) W₉Se₁₇O₁; (b) W₉Se₁₇N₁; (c) W₉Se₁₇C₁; (d) W₉Se₁₇B₁.

Fig. 6. Band structures: (a) W₉Se₁₇O₁/graphene; (b) W₉Se₁₇N₁/graphen; (c) W₉Se₁₇C₁/graphen; (d) W₉Se₁₇B₁/graphen.