Eur. Phys. J. Appl. Phys.
Volume 46, Number 1, April 2009International Symposium on Flexible Organic Electronics (IS-FOE)
|Number of page(s)||4|
|Section||Topical Issue International Symposium on Flexible Organic Electronics (IS-FOE)|
|Published online||05 March 2009|
First-principles studies on organic electronic materials
Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece
2 Department of Physics and Astronomy, Vanderbilt University, Nashville, 37235 Tennessee, USA
3 Oak Ridge National Laboratory, Oak Ridge, 37831 Tennessee, USA
Corresponding author: firstname.lastname@example.org
Accepted: 23 January 2009
Published online: 5 March 2009
The elucidation of physical properties of organic materials is important for further optimization of related electronic and optoelectronic devices. Here we review briefly various first-principles computational tools for the modeling of these materials by investigating key structural, electronic, and chemical properties of prototype organic semiconductors. In particular, we discuss the site-selectivity for band formation in pentacene and rubrene, hydrogenation and transformations of metal-free phthalocyanines, and the bonding topology in a hybrid organic-inorganic system.
PACS: 61.66.Hq – Organic compounds / 71.20.Rv – Polymers and organic compounds / 81.07.Pr – Organic-inorganic hybrid nanostructures
© EDP Sciences, 2009
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