Fig. 5: Defect energy levels and hybridization calculated by density functional theory (DFT). | Nature Communications

Fig. 5: Defect energy levels and hybridization calculated by density functional theory (DFT).

From: Electrical spectroscopy of defect states and their hybridization in monolayer MoS2

Fig. 5: Defect energy levels and hybridization calculated by density functional theory (DFT).The alt text for this image may have been generated using AI.

a–c Calculated density of states (DOS) of a, an isolated single sulfur vacancy (VS), b, double sulfur vacancies (VS2), and c, a neighboring sulfur vacancy pair on the same lattice plane (VSVS). Inset shows the side view of the vacancy positions in MoS2 atomic lattice. The shaded gray regions mark out the valence and conduction bands. The calculated in-gap defect states are indicated in red, and the blue and orange shaded regions are respectively the T1 and T2 defect states measured by DLTS. Here, the band gap energy Eg is predicted to be 1.68 eV using the Perdew-Burke-Ernzerhof (PBE) functional. The two states for VS or VS2 belong to a single level but include the spin-orbit coupling. d–e Top and side view of the charge density distribution of the 2nd in-gap state for d, VS and e, VS2 defects as marked in panels a–b. f Top and side view of the charge density distribution of the 1st in-gap states for the neighboring VSVS pair shown in panel c.

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