Abstracts Book - IMRC 2018

• SD1-O018 Invited Talk
HOW DOES MOLECULAR STRUCTURE INFLUENCE CHARGE
MOBILITY? MINING A DATABASE OF ORGANIC
SEMICONDUCTORS.
Harald Oberhofer 1
1 Technische Universität München, Theoretical Chemistry, Germany.
Organic electronics—in the form of field effect transistors, light emitting diodes,
or solar cells—are slowly finding their application in everyday consumer devices.
One of the main challenges holding back their widescale adoption are low
charge carrier mobilities. Improving these is usually attempted by structural
tuning of a promising compound family, while relying on intuition or experience.
Still, the vast chemical space of available molecules is then only explored locally.
On the other hand, promising design strategies could also be
uncovered systematic analysis of large compound databases. We carry out such
an analysis by applying charge carrier mobility simulations and data mining
strategies to an in-house collection of > 65.000 organic crystals. This database
was initially obtained the Cambridge Structural Database (CSD) and screened for
charge transport properties using first principle derived descriptors.
The analysis shows, that our screening recovers many known and
well performing materials, while also finding many promising candidates, not
yet considered for organic electronics applications. To further derive design
principles the data, we evaluate the intrinsic suitability of > 190 molecular
scaffolds found to be contained as compound-clusters in our database.
A similarity network analysis hints at already explored regions of chemical
space. Further evaluation of clusters with similar scaffolds or side-groups
uncovers statistically significant differences in expected material performances.
Such information can be the basis for further in-depth theoretical and
experimental design of materials for organic electronics, highlighting the value
of data-based approaches.
Keywords: Organic Semiconductors, Charge Mobility, Density Functional Theory
Presenting authors email: harald.oberhofer@tum.de