Electron and hole mobilities in organic electronics: charge transfer integrals
Calculation of charge mobilities
Charge mobility is of crucial importance for efficiency in organic electronic devices such as field-effect transistors (OFETs), light-emitting diodes (OLEDs) and photovoltaic cells (OPVs). In the so-called hopping regime, charges move incoherently from site to site, with a rate determined by the charge transfer integrals, which are straightforwardly calculated with the unique fragment-based approach in ADF.
This guided example explains how to calculate charge mobility with ADF (see also the demo video or download the input & output files).