Fig. 2. Simulations of possible doping positions and band structures.

Side (A) and top (B) views of α, β, and γ doping positions for the proposed carbon species: C, CH, and CH₂. (C and D) Band structure and DOS of (C) WS₂ with 2.67 at % monovacancies and (D) CH-doped WS₂ with the dopant at the β position. In the DOS, the p orbitals of the carbon atom and the tungsten atom, the d orbital of the tungsten atom, and total DOS are illustrated in different colors.