Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.

Issue 1, 2017
Previous Article Next Article

Understanding dispersive charge-transport in crystalline organic-semiconductors

Author affiliations


The effect of short-range order and dispersivity on charge-transport for organic crystalline semiconductors are important and unresolved questions. This exploration is the first to discern the role of short-range order on charge-transport for crystalline organic semiconductors. A multimode computational approach (including Molecular Dynamics and kinetic Monte Carlo simulations) is employed to understand the hole mobility dispersivity of crystalline organic semiconductors. Crystalline organic solids feature a mesoscale region where dispersive charge-transport dominates; our calculations show a clear transition of charge-mobility from non-dispersive to dispersive. An empirical relationship between the dispersive and non-dispersive transport transition region and ideal simulation box thickness is put forth. The dispersive to non-dispersive transition region occurs when energetic disorder approaches 72 meV. Non-dispersive transport is observed for simulation box sizes greater than 3.7 nm, which corresponds to approximately 12 π-stacked layers in typical π-stacked organic solids. A qualitative relationship is deduced between the variability of measured dispersive hole and variability of computed dispersive hole mobilities and system size. This relationship will guide future charge-transport investigations of condensed-phase organic systems.

Graphical abstract: Understanding dispersive charge-transport in crystalline organic-semiconductors

Back to tab navigation

Supplementary files

Article information

18 Sep 2016
23 Nov 2016
First published
23 Nov 2016

Phys. Chem. Chem. Phys., 2017,19, 231-236
Article type

Understanding dispersive charge-transport in crystalline organic-semiconductors

I. Yavuz and S. A. Lopez, Phys. Chem. Chem. Phys., 2017, 19, 231
DOI: 10.1039/C6CP06431K

Social activity

Search articles by author