Figure 4: Calculated electron–phonon couplings and comparison with experiments.
From: Mode-selective vibrational modulation of charge transport in organic electronic devices
(a) Simulated infrared (IR) spectrum for the pentacene molecule (red) and crystal (blue), superimposed on the experimental spectrum for comparison. (b) Molecular crystal structure and transfer integrals ti addressed in the calculations. (c,d) Eigendisplacements for the modes with large transition dipoles at 1,288 cm−1 and 1,632 cm−1. (e) Non-local electron–phonon coupling constants for two largest transfer integrals. (f) Calculated vibration-induced hopping rates for the different modes that were addressed experimentally, compared with the experimentally observed effect of vibrational excitation on the photocurrent, dJ/J.
