First-principles studies on organic electronic materials

L. Tsetseris (1, 2) , S.T. Pantelides (2, 3)

1 Department of Physics
2 Department of Physics and Astronomy [Nashville]
3 ORNL - Oak Ridge National Laboratory [Oak Ridge]

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.

Mots clés: Physical Sciences

L. Tsetseris, S.T. Pantelides. First-principles studies on organic electronic materials. European Physical Journal: Applied Physics, 2009, 46 (1), pp.1-4. ⟨10.1051/epjap/2009031⟩. ⟨hal-00480159⟩