Abstract
Static and dynamic energetic disorder in emission layers of organic
light-emitting diodes (OLEDs) is investigated through combined molecular
dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM)
calculations. The analysis is based on a comparison of ensemble and time
distributions of site energies of guest and host components in an
emission layer. The law of total variance is applied to decompose the
total disorder into its static and dynamic contributions. It is found
that both contributions are of the same order of magnitude. While the
dynamic disorder is not affected by intermolecular interactions, the
static disorder for both guests and hosts is determined by the polarity
of host molecules. The amount of static disorder affects
charge-transport properties and exciton formation pathways, which
consequently influence the overall efficiency of an OLED device. The
simulations indicate that the amount of static disorder induced by the
host should be considered for the optimization of the emission layer.
Original language | English |
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Journal | The Journal of Physical Chemistry Letters |
Volume | 9 |
Pages (from-to) | 1329-1334 |
ISSN | 1948-7185 |
DOIs | |
Publication status | Published - 2018 |
Externally published | Yes |