Figure 1

Stick diagram of HBC derivatives with different side chains. We studied alkyl chains of different lengths, ${\mathrm{C}}_n$, with $n=10$, 12, 14, 16, branched side chains, ${\mathrm{C}}_{10-6}$, and the dodecylphenyl-substituted side chains ${\mathrm{PhC}}_{12}$.Reuse & Permissions

Figure 2

(a) Simulated TOF hole photocurrent transients for ${\mathrm{C}}_{12}$, ${\mathrm{PhC}}_{12}$, and ${\mathrm{C}}_{10-6}$ at $T=300\mathrm{K}$ and $F={10}^5\mathrm{V}{\mathrm{cm}}^{-1}$. Traces are averaged over 200 snapshots with columns of length 10. (b) Frequency plots of the logarithm of the transfer integral squared. In each case, results for ${\mathrm{C}}_{10}\mathrm{\text{−}}{\mathrm{C}}_{16}$ are practically indistinguishable from ${\mathrm{C}}_{12}$ on the scales used. (c) Intracolumnar radial distribution function $g_z$ (normalized probability of two molecules in the same column to be separated by the distance $z$ from each other). (d) Sum of simulated electron and hole mobilities in comparison with experimental values (PR-TRMC).Reuse & Permissions

Figure 3

MD simulation snapshots of columns of 10 HBC molecules with (a) ${\mathrm{C}}_{12}$ and (b) ${\mathrm{C}}_{10-6}$ side chains at 300 K. Columns are prearranged on a rectangular lattice.Reuse & Permissions