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Atomistix 2006 Workshop

Conference Proceedings

Conference Technical Proceedings

2006 NSTI Nano Industrial Impact Workshop
May 7, 5.00-8.00 pm
Hynes Convention Center
Boston, Massachusetts, USA


 Jean-Luc BREDAS - School of Chemistry and Biochemistry, Georgia Institute of Technology

Organic Electronics: A Molecular View of Charge Transport in π-Conjugated

Conjugated organic oligomer and polymer materials are being increasingly
considered for incorporation as the active semiconductor elements in devices such
as light-emitting diodes, photo-voltaic cells, or field-effects transistors. In the
operation of these devices, electron-transfer and energy-transfer processes play a
key role, for instance in the form of charge transport, energy transport, charge
separation, or charge recombination.
We have used the Atomistix ToolKit (ATK)[3,4] to model the spin-dependent transport across MgO
layers coupled with Fe electrodes, and investigated how the interface structure and defects in the MgO
layers affect the spin transport. The results of the calculations will be discussed, and compared with
experimental studies. Here, we provide a theoretical description of electron-transfer phenomena based on electron-transfer theory, which allows us to provide a molecular, chemically-oriented understanding.
In this presentation, we focus on the parameters that impact the mobility of charge carriers, that is the
electronic coupling within chains and between adjacent chains and the reorganization energy of the
chains upon ionization. Materials under study include conjugated oligomers such as oligoacenes,
oligothiophene-acenes, oligothiophenes, and oligothienacenes.

Jean-Luc Brédas received his Ph.D. in Chemistry from the University of Namur, Belgium, in 1979 under the supervision of Jean-Marie André. After a joint postdoctoral stay at MIT with Bob Silbey and the (then) Allied Chemical Corporate Research Center in Morristown, New Jersey, with Ron Chance and Ray Baughman, he went back to Namur in 1981 as a Research Fellow of the Belgian National Science Foundation. In 1988, he was appointed Professor at the University of Mons-Hainaut, Belgium, and Head of the Laboratory for Chemistry of Novel Materials.
While keeping an “Extraordinary Professorship” appointment in Mons, Jean-Luc Brédas joined the University of Arizona In 1999 before moving in 2003 to the Georgia Institute of Technology. At Georgia Tech, he is currently Professor of Chemistry and Biochemistry and the Georgia Research Alliance Eminent Scholar and Chair in Molecular Design. He also serves as Co-Director of the Center for Computational Molecular Science and Technology. He is the recipient of the 1997 Francqui Prize, the 2000 Quinquennial Prize of the Belgian National Science Foundation, the 2001 Italgas Prize for Research and Technological Innovation (shared with Richard Friend), and a member of the team that was awarded the 2003 Descartes Prize of the European Union. He is ranked #76 on the list of the 100 most cited chemists for the period January 1995-June 2005. Since 2001, he is a member of the European Research Advisory Board – EURAB – for Science, Technology, and Innovation (EURAB is considered as the EU equivalent of the National Science Board).
The research interests of his groups focus on the computational design of novel organic materials with remarkable electrical and optical properties.


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