Figure 3. Electronic band structure of MoS₂ with sulfur vacancies.

Electronic band structures resulting from DFT calculations of models of MoS₂ with concentrations of sulfur vacancies of (a) 2.1 atom% (1/48) and (b) 3.7 atom% (1/27). The zero of the energy axis is the Fermi level, that is, at midgap between the occupied and empty states. Note that the Brillouin zone is different in the two models, and thus the scale of the horizontal axis is different in the two panels.