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Open Access Nano Express

Different interface orientations of pentacene and PTCDA induce different degrees of disorder

Angela Poschlad12, Velimir Meded12, Robert Maul1 and Wolfgang Wenzel2*

Author Affiliations

1 Steinbuch Centre for Computing, Karlsruhe Institute of Technology (KIT), Karlsruhe, 76131, Germany

2 Institute for Nanotechnology, Karlsruhe Institute of Technology (KIT), Karlsruhe, 76131, Germany

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Nanoscale Research Letters 2012, 7:248  doi:10.1186/1556-276X-7-248

Published: 14 May 2012


Organic polymers or crystals are commonly used in manufacturing of today‘s electronically functional devices (OLEDs, organic solar cells, etc). Understanding their morphology in general and at the interface in particular is of paramount importance. Proper knowledge of molecular orientation at interfaces is essential for predicting optoelectronic properties such as exciton diffusion length, charge carrier mobility, and molecular quadrupole moments. Two promising candidates are pentacene and 3,4:9,10-perylenetetracarboxylic dianhydride (PTCDA). Different orientations of pentacene on PTCDA have been investigated using an atomistic molecular dynamics approach. Here, we show that the degree of disorder at the interface depends largely on the crystal orientation and that more ordered interfaces generally suffer from large vacancy formation.

Organic interfaces; Organic electronic devices; Interface disorder; Molecular dynamics; PTCDA; Pentacene