The Analysis of Carrier Mobility in Organic Charge Transport Materials by Fragment Molecular Orbital Method

Abstract

In previous simulations of carrier mobility performed for molecular design of charge transport materials, the charge transport rate constant has often been calculated using the Marcus theory, and the electronic structure of an isolated pair of molecules has been simulated with a molecular orbital method. However, it is desirable to consider the embedding electrostatic potential to obtain realistic properties of amorphous charge transport materials, so that the carrier mobility can be evaluated by applying the transport theory to each molecular pair. In this study, we employ the fragment molecular orbital (FMO) method to calculate the electronic structure of a molecular system combined with the kinetic Monte Carlo (KMC) method to model charge transport phenomena. The calculated carrier mobility of amine-based charge transport materials is in a qualitatively good agreement with experimental values.