First-principles studies on organic electronic materials

¹ 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: 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.