David Adler Award of the American Physical Society in Materials Physics (2013); Chair of the "International Conference on Science and Technology of Synthetic Metals" (2012); Elected Member of the International Academy of Quantum Molecular Science (2011); Appointed Scientific Advisor for Chemistry to the Administration Board of the Solvay Institutes, Belgium (2010); Charles H. Stone Award of the American Chemical Society, (2010); Elected in the Inaugural Class of Fellows of the American Chemical Society (2009); Elected in the Inaugural Class of Fellows of the Materials Research Society (... (read more)
The research activities of the group deal with the structural, electronic, optical and interfacial properties of novel organic (nano) materials with promising characteristics in the field of electronics, photonics, and information technology. Our work is devoted to theoretical investigations based on powerful computational techniques derived from quantum chemistry and condensed-matter physics. With such an approach, we are able to model compounds and materials reliably in order to understand and/or predict their electronic and optical properties.
The major part of our studies involves polymer and oligomer materials (plastics) with a π-conjugated backbone. Our goal is to determine the nature of the physico-chemical mechanisms leading, for instance, to: high charge-carrier mobilities in the semiconducting or metallic regime; strong luminescence or photovoltaic response; outstanding nonlinear optical properties; specific surface interactions with other materials, such as metals or conducting oxides.
Among the major topics currently investigated are the following:
- Investigation of the electronic properties of conjugated polymer, oligomer, or molecular materials, for applications in new-generation organics-based semiconducting devices, such as light-emitting diodes, photovoltaic components, or field-effect transistors
- Design, on the basis of theoretical calculations, of new oligomer or polymer structures leading to enhanced second/third-order nonlinear optical properties, with a current focus on two-photon absorption optical limiting and all-optical switching.
- Investigation of the electronic structure of organic/electrode interfaces, focusing on the interactions at the molecular level between (noble) metals or conducting oxides and conjugated polymers, oligomers, or molecules.
- Evaluation of the mechanisms for charge carrier or excitation transport in conjugated organic materials based on electron transfer and energy transfer models. Investigation of the properties of organic mixed-valence compounds.
- Determination of the electron-transfer processes at the donor-acceptor interfaces in organic solar cells.
- Molecular mechanics/dynamics simulations of organic/organic and organic/inorganic interfaces.
- CHEMISTRY OF MATERIALS - Editor.
- MATERIALS SCIENCE AND ENGINEERING REPORTS - Editorial board.
- ACCOUNTS OF CHEMICAL RESEARCH - Editorial advisory board.
- ADVANCED FUNCTIONAL MATERIALS - Editorial advisory board.
- NONLINEAR OPTICS, QUANTUM OPTICS - Editorial advisory board.