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Eur. Phys. J. Appl. Phys. 46, 12511 (2009)
DOI: 10.1051/epjap/2009031
First-principles studies on organic electronic materials
L. Tsetseris1, 2 and S.T. Pantelides2, 31 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.
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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