个人简介

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 (2008); Elected Fellow of the Royal Society of Chemistry (2008); Descartes Prize of the European Commission (2003); Italgas Prize for Research & Technological Innovation in Applied Molecular Science, Italgas Foundation (shared with R. Friend, 2001); Quinquennial Prize for Exact Sciences of the Belgian National Science Foundation (2000); Elected Member of the Royal Academy of Belgium (1998); Francqui Prize (1997); Elected Fellow of the American Physical Society (1993); Honorary Degrees from University of Linkoping (Sweden) and University of Brussels (Belgium).

研究领域

Energy and Sustainability/Materials Chemistry/Multiscale Theory and Simulation/Nanoscience and Technology/Physical Chemistry/Polymer Chemistry/Surface and Interfacial Chemistry/Theoretical Chemistry/Theory and Modeling

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.

近期论文

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Thermal Narrowing of the Electronic Bandwidths in Organic Molecular Semiconductors: Impact of the Crystal Thermal Expansion, Li, Y; Coropceanu, V; Bredas, JL, Journal of Physical Chemistry Letters, 3, 3325-3329 Intermixing at the Pentacene-Fullerene Bilayer Interface: A Molecular Dynamics Study, Fu, YT; Risko, C; and Bredas, JL, Advanced Materials, 25, 878-882 The Nature of the Aluminum-Aluminum Oxide Interface: A Nanoscale Picture of the Interfacial Structure and Energy-Level Alignment, Kim, EG; Bredas, JL, Organic Electronics, 14, 569-574 Bis(Carbazolyl) Derivatives of Pyrene and Tetrahydropyrene: Synthesis, Structures, Optical Properties, Electrochemistry, and Electroluminescence, Kaafarani, BR; El-Ballouli, AO; Trattnig, R; Fonari, A; Sax, S; Wex, B; Risko, C; Khnayzer, RS; Barlow, S; Patra, D; Timofeeva, T; List, EJW; Bredas, JL; Marder, SR, Journal of Materials Chemistry C, 1, 1638-1650 Structural Dependence of the Optical Properties of Narrow Bandgap Semiconductors with Orthogonal Donor-Acceptor Geometries, Grimm, B; Risko, C; Azoulay, JD; Bredas, JL; Bazan, GC, Chemical Science, 4, 1807-1819 Orientation of Phenylphosphonic Acid Self-Assembled Monolayers on a Transparent Conductive Oxide: A Combined NEXAFS, PM-IRRAS and DFT Study, Gliboff, M; Sang, L; Knesting, KM; Schalnat, MC; Mudalige, A; Ratcliff, EL; Li, H; Sigdel, AK; Giordano, AJ; Berry, JJ; Nordlund, D; Seidler, GT; Bredas, JL; Marder, SR; Pemberton, JE; Ginger, DS, Langmuir, 29, 2166-2174 The Nature of the Aluminum-Aluminum Oxide Interface: A Nanoscale Picture of the Interfacial Structure and Energy-Level Alignment, Kim, EG; Bredas, JL, Organic Electronics, 14, 569-574 Tuning the Electronic and Photophysical Properties of Heteroleptic Iridium (III) Phosphorescent Emitters through Ancillary Ligand Substitution: A Theoretical Perspective, Li, H; Winget, P; Risko, C; Sears, JS; Bredas, JL, Physical Chemistry Chemical Physics, 15, 6293-6302 Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors, Sutton, C; Sears, JS; Coropceanu, V; Bredas, JL, Jounral of Physical Chemistry Letters, 4, 919-924 Materials-scale Implications of Solvent and Temperature on [6,6]-phenyl-C61-Butyric Acid Methyl Ester (PCBM): A Theoretical Perspective, Tummala, NR; Mehraeen, S; Fu, YT; Risko, C; Bredas, JL, Advanced Functional Materials, in press, Molecular Understanding of Organic Solar Cells: The Challenges, Bredas, JL, AIP Proceedings of the "Nobel Symposium on Nanoscale Energy Converters", (Orenas Castle, Sweden, August 2012), 1519, 55-58 Charge-transfer Excitons Steer the Davydov Splitting Mediate Singlet Exciton Fission in Pentacene, Beljonne, D; Yamagata, H; Bredas, JL; Spano, F; Olivier, Y, Physical Review Letters, in press, Charge Delocalization Through Benzene, Naphthalene and Anthracene Bridges in π-Conjugated Oligomers: An Experimental and Quantum Chemical Study, Fraind, A; Sini, G; Risko, C; Ryzhkov, LR; Bredas, JL; Tovar, JD, Journal of Physical Chemistry B, 117, 6304-6317 Role of Band States and Trap States in the Electrical Properties of Organic Semiconductors: Hopping Versus Mobility Edge Model, Mehraeen, S; Coropceanu, V; Bredas, JL, Physical Review B, in press, Molecular Electronics: Reflections on Charge Transport, Heimel, G; Bredas, JL, Nature Nanotechnology, 8, 230-231 Nonlocal Electron-Phonon Coupling in Organic Semiconductor Crystals: The Role of Acoustic Lattice Vibrations, Li, Y; Coropceanu, V; Bredas, JL, Journal of Chemical Physics, 138, 204713 Characterization of Charge-Carrier Transport in Semicrystalline Polymers: Electronic Couplings, Site Energies, and Charge-Carrier Dynamics in Poly(bithiophene-alt-thieothiophene) [PBTT], Poelking, C; Cho, EK; Malafeev, A; Ivanov, V; Kremer, K; Risko, C; Bredas, JL; Andrienko, D, Physical Chemistry, 117, 1633-1640 A New Class of Cyanine-like Dyes with Large Bond Length Alternation, Ohira, S; Hales, JM; Thorley, KJ; Anderson, HL; Perry, JW; Bredas, JL, Journal of the American Chemical Society, 6, 6099-6101 Intramolecular Reorganization Energy in Zinc Phthalocyanine and its Fluorinated Derivatives: A Joint Experimental and Theoretical Study, da Silva Filho, DA; Coropceanu, V; Gruhn, NE; de Oliveira Neto, PH; Bredas, JL, Chemical Communications, 49, 6069-6071 Rubrene-Based Single Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties, McGarry, KA; Xie, W; Sutton, C; Risko, C; Wu, Y; Yong, VG; Bredas, JL; Frisbie, CD; Douglas, CJ, Chemistry Of Materials, 25, 2254-2263