Fig. 3 | Nature Communications

Fig. 3

From: Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides

Fig. 3

Nc-AFM CO-tip simulation of a Se vacancy, H and O substitution. Atomic structure from DFT relaxed coordinates of a a Se vacancy (VSe), b hydrogen substitution (HSe), and c oxygen substitution (OSe) at a chalcogen site in a single layer of MoSe2. Simulations of the nc-AFM images using a previous established method by Hapala et al.33 of VSe, HSe, and OSe placed both d–f in the top layer (Se-sublattice facing the tip) and g–i in the bottom layer (Se-sublattice facing the underlying graphene layer), respectively

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