Marcus electron-transfer/polaron hopping model; two-state electronic coupling; molecular dynamics
Model B MD-distorted hydrazine-doped NDI(CPOH)2-SC · Model
Models A-C; hole/electron reorganisation energies 0.14/0.40 eV, M = 6, T = 298.15 K; <=10 A NDI core distances analysed
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| NDI dimer COM distance cutoff for analysed configurations | less than or equal to 10 A | — | — | Text Exact Reported | p.6 · 2.4. Theoretical Description of Charge Mobility · Figure 3b,c |
| Model A computed electron mobilityMarked as a best value within this paper | up to 2.43 x 10^0 cm2 V^-1 s^-1 | — | up to | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility · Figure 3d |
| Model B computed electron mobility, M = 6 | 5.37 x 10^-6 cm2 V^-1 s^-1 | — | — | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility · Figure 3d |
| Model B computed electron mobility, M = 20 | 1.79 x 10^-5 cm2 V^-1 s^-1 | — | — | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility · Figure 3d |
| Model C computed electron mobility | 1.06 x 10^-5 cm2 V^-1 s^-1 | — | — | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility · Figure 3d |
| electron reorganisation energy | 0.40 eV | — | — | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility |
| hole reorganisation energy | 0.14 eV | — | — | Text Rounded Reported | p.7 · 2.4. Theoretical Description of Charge Mobility |
| model simulation temperature | 298.15 K | — | — | Text Exact Reported | p.7 · 2.4. Theoretical Description of Charge Mobility · Figure 3d |