Fig. 1: Schematic diagram of phase transition from the semiconducting H-phase to the quasi-metallic T’-phase in lithiated MoS2 with or without the heterojunction.
From: Heterojunction impedes ion induced metallization in 2D transition metal dichalcogenides
The Raman spectra is overlaid on top of the supercell units. Appearance of J1, J2 and E1g peaks indicate the emergence of the T'-phase. As indicated in the figure, these peaks appear at a much lower discharge voltage (higher concentration of intercalated Li-ions) in the presence of the heterostructure. From the computational perspective, the heterostructure is modeled explicitly only for the H-phase of MoS2. In order to compute the stability between the H- and the T'-phases in the presence of the heterojunction, an alternative computational set-up, as explained in the main text, is employed.
