Ab Initio
Treatment of Disorder Effects in Amorphous
Organic Materials: Toward Parameter Free Materials Simulation
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Abstract
Disordered organic materials have
a wide range of interesting applications,
such as organic light emitting diodes, organic photovoltaics, and
thin film electronics. To model electronic transport through such
materials it is essential to describe the energy distribution of the
available electronic states of the carriers in the material. Here,
we present a self-consistent, linear-scaling first-principles approach
to model environmental effects on the electronic properties of disordered
molecular systems. We apply our parameter free approach to calculate
the energy disorder distribution of localized charge states in a full
polaron model for two widely used benchmark-systems (tris(8-hydroxyquinolinato)aluminum
(Alq<sub>3</sub>) and <i>N,N</i>′-bis(1-naphthyl)-<i>N,N</i>′-diphenyl-1,1′-biphenyl-4,4′-diamine
(α-NPD)) and accurately reproduce the experimental charge carrier
mobility over a range of 4 orders of magnitude. The method can be
generalized to determine electronic and optical properties of more
complex systems, e.g. guest–host morphologies, organic–organic
interfaces, and thus offers the potential to significantly contribute
to de novo materials design