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

• Published in: Nanoscale research letters Vol. 7; no. 1; p. 248
• Main Authors: Poschlad, Angela, Meded, Velimir, Maul, Robert, Wenzel, Wolfgang
• Format: Journal Article
• Language: English
• Published: New York Springer New York 14.05.2012; BioMed Central Ltd; Springer
• Subjects: 12th Trends in NanoTechnology International Conference (TNT2011); Chemistry and Materials Science; Materials Science; Molecular Medicine; Nano Express; Nanochemistry; Nanoscale Science and Technology; Nanotechnology; Nanotechnology and Microengineering; Molecular dynamics; Pentacene; PTCDA; Organic electronic devices; Interface disorder; Organic interfaces
• ISSN: 1556-276X; 1931-7573; 1556-276X
• DOI: 10.1186/1556-276X-7-248

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.