Figure 5: Dynamics of charge transfer.

(a) Depicts the critical nature of the charge oscillations predicted from the model as a function of the magnitude of the z-component of the dipole transition matrix element, M_z. At the critical point (approximately 1.05 Å, indicated by the dashed line), the dynamics change discontinuously wherein the maximal hole occupation of WS₂ changes from approximately 0.05 to 0.75. The discontinuous nature of the dynamics with respect to M_z are apparent by examining the time evolution of ρ_h, shown in the panels, for values of M_z at the red points lying just to the left (II) and the right (III) of the criticality. (b) Colour map indicating the degree of charge transfer as a function of time and temperature calculated from the model interacting with a heat bath containing a receiving mode at 400 cm⁻¹. The interaction parameter was determined via a fit to the TDDFT-MD results. (c) Colour map indicating the degree of charge transfer as a function of time and temperature, where we have gone beyond the classical picture of ions from the TDDFT-MD simulation by assigning the receiving normal mode energy corresponding to the Bose-Einstein distribution. By directly comparing b and c, we see that only as we approach room temperature do the classical and quantum pictures of ionic motion yield correspondence.