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Optoelectronic properties of organic/inorganic interfaces : a SCC-DFTB insight

Sébastien Nénon, Laboratoire de Chimie Théorique (Namur, Belgique)

Séminaire LCPQ

Salle de séminaire IRSAMC

In last decades, organic electronics has become a challenging area for the
development of theoretical chemistry. In particular, the ab-initio modeling of
interfaces and their properties is nowadays possible, even on very large

Organic/inorganic interfaces play a key role in electronic and optic devices implied in a wide range of applications ranging from display, to medical imaging or communication. In fact, the interaction of a molecule (isolated or within a film) with an inorganic substrate can tune the properties of the active material. Beyond the intrinsic properties of the molecule, the specific interactions with the surface can induce nonlinear optical properties[1], modify the contrast between the properties of the two forms of a switch[2], or even tune the workfunction of an electrode[3].

The presentation will first introduce the SCC-DFTB model[4], together with the post-treatment methods that permit to address interface properties. Then, different practical cases will also be presented, from fundamental to applied physico-chemistry, to explain how it is nowadays possible to use theoretical chemistry for a rational design of active interfaces.

[1] NeÌ non, S. ; Champagne, B. J. Phys. Chem. Lett. submitted.
[2] NeÌ non, S. ; Champagne, B. J. Chem. Phys. 2013, 138, 204107.
[3] NeÌ non, S. ; MeÌ reau, R. ; Salman, S. ; Castet, F. ; Van Regemorter, T. ; Clima, S. ; Beljonne, D. ; Cornil, J. J. Phys. Chem. Lett. 2012, 3, 58–63.
[4] Elstner, M. ; Porezag, D. ; Jungnickel, G. ; Elsner, J. ; Haugk, M. ; Frauenheim, T. ; Suhai, S. ; Seifert, G. Phys. Rev. B 1998, 58, 7260–7268.