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Figure 2
(a) Band structure and density of states (total and projected on the Mo and S atoms) of bulk molybdenite MoS2-2H. (b) Orbital-level details of the density of states, showing the contributions of the 3s (purple line) and 3p (green line) states of sulfur and of the 5s (red line) and 4d (blue line) states of molybdenum to the total density of states (DOS, black line).

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