Table 1 Values of parameters used in the model Hamiltonian to generate the results presented in Figs 2 and 4 compared to those parameters calculated directly from first-principles calculation.
From: The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures
Parameters | Fitted value | Calculated value |
|---|---|---|
d (Å) | 4.12 | 5.49 |
E0 (mV−1) | 6.9 | 8.4 |
| 7.6 | 7.24 |
Mz (Å) | 1.17 | 1.17 |
| 121 | 121 |
- While the qualitative features of the charge oscillations are well reproduced for the parameter free model, the quantitative agreement between Fig. 2a,d are obtained by using the fitted parameter values in the table above. Note that the values for Mz and
are not fit but instead taken directly from the ground-state wavefunctions and the single particle energies of the TDDFT-MD simulation, respectively. The calculated value of 
shown is the average of those values obtained from bulk MoS2 and bulk WS2 of 7.55 and 6.92, respectively. The largest deviation between the fit and calculated values is obtained for the effective distance, 
, between the slabs. Here we note that the Coulombic attraction between the electron and hole in the dynamics may reduce this distance as observed by the fitted value being 25% shorter than that obtained from the ground-state wavefunctions.
are not fit but instead taken directly from the ground-state wavefunctions and the single particle energies of the TDDFT-MD simulation, respectively. The calculated value of 
shown is the average of those values obtained from bulk MoS2 and bulk WS2 of 7.55 and 6.92, respectively. The largest deviation between the fit and calculated values is obtained for the effective distance, 
