Figure 5
(a) (left) Schematic representation of the 5-MoS2/1-NbS2 heterostructures showing a repeating unit of five MoS2 layers and one NbS2 layer. Light purple, green, yellow, and darker purple spheres represent Mo, Nb, S, and intercalating ions- Na or K, respectively. 1T-MoS2 is highlighted in orange. Charges transferred from different atoms in (b) Na-ion intercalated and (c) K-ion intercalated lowest energy structure 0L: 2H-NbS2/2H-MoS2 computed using Bader analysis. A positive value implies that the atom lost electrons, while a negative value indicates that the atom gained electrons. S(Mo) identifies S atoms bonded to Mo, while S(Nb) refers to S atoms bonded to Nb atoms. Asterisks (*) are marked to identify Mo and S(Mo) atoms neighboring NbS2 layers and Na- or K-ions intercalating the interface between NbS2 and MoS2.
