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First-principles studies on organic electronic materials

Published online by Cambridge University Press:  05 March 2009

L. Tsetseris
Affiliation:
Department of Physics, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece Department of Physics and Astronomy, Vanderbilt University, Nashville, 37235 Tennessee, USA
S. T. Pantelides
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, 37235 Tennessee, USA Oak Ridge National Laboratory, Oak Ridge, 37831 Tennessee, USA
Corresponding
E-mail address:
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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.

Keywords

Type
Research Article
Copyright
© EDP Sciences, 2009

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