Figure 4 | Scientific Reports

Figure 4

From: Parameter-Free Multiscale Simulation Realising Quantitative Prediction of Hole and Electron Mobilities in Organic Amorphous System with Multiple Frontier Orbitals

Figure 4

Calculated and experimental charge mobilities μ for (a) hole and (b) electron transport as a function of F1/2. The calculated results for two-, four-, and eight-MO models overlapped. The coloured open diamonds represent the mobilities assuming that all eight-MOs are quasi-degenerate; they possess an energy difference which originates only from the intermolecular interaction (i.e., \({E}_{i}^{{\rm{H}}-p}={\rm{\Delta }}{\epsilon }_{i}\) and \({E}_{i}^{{\rm{L}}-p}={\rm{\Delta }}{\epsilon }_{i}\); its standard deviation is about 0.1 eV). Experimental data (black symbols) from ref.15 (filled circles), ref.10 (open diamonds), ref.23 (open downward triangles), and ref.24 (open upward triangles) are also shown.

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