Fig. 4: Comparison of simulated and experimental hole mobilities. | npj Computational Materials

Fig. 4: Comparison of simulated and experimental hole mobilities.

From: Charge carrier mobilities of organic semiconductors: ab initio simulations with mode-specific treatment of molecular vibrations

Fig. 4

a Highest mobilities simulated in transport direction with the combined approach versus experimental mobilities. The black dotted line represents the case in which both coincide. b Experimental mobility versus the simulated localization length nloc = Lloc/dmol ≤ in transport direction in units of molecular center-of-mass distances dmol. The black dotted line shows the dependency according to TL (Eq. (8)) using the stated averaged \(\bar \tau _{{{{\mathrm{slow}}}}}\) and \(\bar d_{{{{\mathrm{mol}}}}}\) values. c Simulated mobility using the original signs of the transfer integrals (x-axis) versus the simulated mobility by using all positive signs for the transfer integrals (y-axis). Materials that show a large increase of the mobility (of in average a factor of 2.3) due to the sign change are highlighted in red.

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