Issue Eur. Phys. J. Appl. Phys. Volume 46, Number 1, April 2009 International Symposium on Flexible Organic Electronics (IS-FOE) Article Number 12511 Number of page(s) 4 Section Topical Issue International Symposium on Flexible Organic Electronics (IS-FOE) DOI 10.1051/epjap/2009031 Published online 05 March 2009

Eur. Phys. J. Appl. Phys. 46, 12511 (2009)
DOI: 10.1051/epjap/2009031

First-principles studies on organic electronic materials

L. Tsetseris^{1, 2} and S.T. Pantelides<sup>2, 3

1</sup>  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

tsetser@auth.gr

Received: 20 October 2008 / Accepted: 23 January 2009 / Published online: 5 March 2009

Abstract
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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