Table 1. Calculated Reorganization Energy, Hole Transfer Integral, Marcus Hopping Rate, and Hole Mobilities.
| molecule | reorganization energy (meV) | dimer | distance (Å)a | transfer integral (meV)b | Marcus hopping rate (meV) | hole mobility (cm2 V–1 s–1)c |
|---|---|---|---|---|---|---|
| 1a | 136.51 | M1–M3 | 10.21 | 4.3 | 0.15 | 0.001 |
| M2–M3 | 7.57 | 32.5 | 8.42 | 1.387 | ||
| 2a | 158.11 | M4–M6 | 10.27 | 22.8 | 3.12 | 0.164 |
| M5–M6 | 7.45 | 50.7 | 15.45 | 2.093 | ||
| 1b | 138.89 | M1–M2 | 7.25 | 43.7 | 14.74 | 2.209 |
| M2–M3 | 10.27 | 3.9 | 0.12 | 0.00025 | ||
| M3–M1 | 13.38 | 6.3 | 0.31 | 0.003 | ||
| 2b | 164.16 | M4–M5 | 7.24 | 56.3 | 17.63 | 2.697 |
| M5–M6 | 10.14 | 4.0 | 0.09 | 0.00013 | ||
| M6–M4 | 13.34 | 0 | 0 | 0 |
a
Measured between the centroids of the two molecules.
b
Hole transfer integral is calculated at the 6-311++G(d,p) level of DFT.
c
The computational methods are detailed in the Supporting Information.