Fig. 5: The effect of the substrate interaction strength on the density of states of the molybdenum vacancy.
From: Visualization of defect induced in-gap states in monolayer MoS2
a The simulation cell used in calculations. b PDOS projected to the MoS2 overlayer at three different interaction strengths, no interaction (black), half interaction (red) and full interaction (blue). c The band structure of MoS2 in the case of half interaction with the substrate with a defect with bands unfolded to the BZ of a primitive cell of MoS2. d, e The same as Fig. 4c but with no interaction and full interaction with the substrate, respectively. f The same as in Fig. 4c, i.e., with half interaction but without any defect.
