Jean-Luc Brédas

Regent's Professor of Chemistry & Biochemistry

Vasser Woolley & Georgia Research Alliance Chair in Molecular Design

Georgia Research Alliance Eminent Scholar

Office: MSE 2100M

Phone: 404-385-4986

Fax: 404-894-7452

E-mail Jean-Luc Brédas

Research Group Web site

B.S. 1976; Ph.D., 1979, University of Namur, Belgium

Charles H. Stone Award of the American Chemical Society - 2010; Descartes Prize of the European Union - 2003; Italgas Prize for Research and Technological Innovation in Molecular Sciences - 2001; Quinquennial Prize of the Belgian National Science Foundation - 2000; Francqui Prize - 1997. Dr. Brédas holds an extraordinary professorship from the University of Mons-Hainaut (Belgium), an adjunct professorship from King abdulaziz University (Saudia Arabia), honorary degrees from Linköping University (Sweden) and Université Libre de Bruxelles, and an honorary professorship from the Institute of Chemistry of the Chinese Academy of Sciences in Beijing. He is an elected Member of the International Academy of Quantum Molecular Science and an Associate Member of the Royal Academy of Belgium; He is an elected Fellow of the American Chemical Society (inaugural class of Fellows, 2009), the Materials Research Society (inaugural class of Fellows, 2008), the Royal Society of Chemistry (2008), the Optical Society of America (2003), the American Association for the Advancement of Science (1998), the American Physical Society (1993). He is among the top 100 most cited chemists in the world over the past ten years and is included in the list of the Highly Cited Researchers for Chemistry; his h-index is currently over 85. He serves as an Editor for Chemistry of Materials, published by the American Chemical Society.

Research Interests

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.

The display on this 11-inch television (manufactured by Sony) was the first organics-based television display put on the market in December, 2007. This television is 3mm thick.

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 electro-optic processes.

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.

Representative Publications

“Evaluating the Performance of DFT Functionals in assessing the Interaction Energy and Ground-state Charge Transfer of Donor/acceptor Complexes: Tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) as a Model Case”, G. Sini, J.S. Sears and J.L. Brédas,
Journal of Chemical Theory and Computation, 7, 602-609 (2011).

“Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-Electronic Devices”, D. Beljonne, J. Cornil, L. Muccioli, C. Zannoni, J.L. Brédas, and F. Castet,
Chemistry of Materials, 23, 591-609 (2011).

“Electronic and Optical Properties of 4H-Cyclopental[2,1-b.3,4-b’]bithiophene Derivatives and their 4-Heteroatom-Substituted Analogues: A Joint Theoretical and Experimental Comparison”, S. Barlow, S. Odom, K. Lancaster, Y.A. Getmanenko, R. Mason, V. Coropceanu, J.L. Brédas, and S.R. Marder,
Journal of Physical Chemistry B, 144, 14397-14407 (2011).

“A Quantum-Chemical Perspective Into Low Optical-Gap Polymers for Highly-Efficient Organic Solar Cells”, C. Risko, M.D. McGehee, and J.L. Bredas,
Chemical Science, 2, 1200-1218 (2011).

“Mono and Dicarbonyl-Bridged Tricyclic Heterocyclic Acceptors: Synthesis and Electronic Properties”, Y. Getmanenko, C. Risko, P. Tongway, E.G. Kim, H. Li, B. Sandhu, T. Timofeeva, J.L. Brédas, and S.R. Marder,
Journal of Organic Chemistry, 76, 2660-2671 (2011).

“A Comparative Theoretical Study of Exciton-Dissociation and Charge-Recombination Processes in Oligothiophene/Fullerene and Oligothiophene/Perylenediimide Complexes for Organic Solar Cells”, Y. Yi, V. Coropceanu, and J.L. Brédas,
Journal of Materials Chemistry, 21, 1479-1486 (2011).

“Dithienopyrrole-Quinoxaline/Pyridopyrazine Donor-Acceptor Polymers: Synthesis and Electrochemical, Optical, Charge-Transport, and Photovoltaic Properties”, X. Zhang, J.W. Shim, S. P. Tiwari, Q. Zhang, J.E. Norton, P.T. Wu, S. Barlow, S.A. Jenekhe, B. Kippelen, J.L. Brédas, and S.R. Marder,
Journal of Materials Chemistry, 21, 4971-4982 (2011).

“An Improved Dynamic Montel Carlo Model Coupled with Poisson Equation to Stimulate the Performance of Organic Photovoltaic Devices”, L. Meng, D. Wang, Q. Li, Y. Yi, J.L. Brédas, and Z.G. Shuai,
Journal of Chemical Physics, 134, 124102 (2011).

“Ground-State Electronic Structure in Charge-Transfer Complexes Based on Carbazole and Diarylamine Donors”, P. Winget and J.L. Brédas,
Journal of Physical Chemistry C, 115, 10823-10835 (2011).

“Charge-Transfer Localization in Molecularly Doped Thiophene-Based Donor Polymers”, P. Pingel, L.Y. Zhu, K.S. Park, J.O. Vogel, S. Janietz, E.G. Kim, J.P. Rabe, J.L. Brédas, and N. Koch,
Journal of Physical Chemistry Letters, 1, 2037-2041 (2010).

“HAT versus tri-HAT: The Bigger the Better?”
F. Rodriguez Ropero, R. Juárez, M. Morena Oliva, M. Ramos, J.L. Segura, C. Alemán, D. Curcó, F. Montilla, J.L. Brédas, J. Casado, and J.T. López Navarrete,
Chemistry – A European Journal (in press).

“The Nature of Singlet Excitons in Oligoacene Molecular Crystals”, H. Yamagata, J. Norton, E. Hontz, Y. Olivier, D. Beljonne, J.L. Brédas, R. Silbey, and F. Spano,
Journal of Chemical Physics, 134, 204703 (2011).

“High Efficiency Blue-Green Electrophosphorescent Light-Emitting Devices Using a Bis-sulfone as Host in the Emitting Layer”, S.J. Kim, B. Kippelen, J. Leroy, C. Zuniga, Y. Zhang, L. Zhu, J.S. Sears, S. Barlow, J.L. Brédas, and S.R. Marder,
Organic Electronics, 12, 1314-1318 (2011).

“Steric Control of the Donor/Acceptor Interface: Implications in Organic Photovoltaic Charge Generation”, T.W. Holcombe, J.E. Norton, J. Rivnay, C.H. Woo, L. Goris, C. Piliego, G. Griffini, A. Sellinger, J.L. Brédas, A. Salleo, and J.M.J. Fréchet,
Journal of the American Chemical Society, DOI:10.1021/ja203235z (2011).

“Solution-Processed Molecular Bis(Naphthalene Diimide) Derivatives with High Electron Mobility”, L. Polander, S. Tiwari, L. Pandey, B. Seifried, Q. Zhang, S. Barlow, C. Risko, J.L. Brédas, B. Kippelen, and S.R. Marder,
Chemistry of Materials, DOI: 10.1021/cm201729s (2011).

“Tuning Charge-Transport Parameters of Perylene Diimide Single Crystals via End and/or Core Functionalization: A Density Functional Theory Investigation”, M.C. Ruiz Delgado, E.G. Kim, D.A. da Silva Filho, and J.L. Brédas,
Journal of the American Chemical Society, 132, 3375-3387 (2010).

“Using End Groups to Tune the Linear and Nonlinear Optical Properties of Bis(dioxaborine)-Terminated Polymethine Dyes”, J.D. Matichak, J.M. Hales, S. Ohira, S. Barlow, S.H. Jang, A.K.-Y. Jen, J.L. Brédas, J.W. Perry, and S.R. Marder,
ChemPhysChem, 11, 130-138 (2010).

“Dithienopyrrole-Based Donor-Acceptor Copolymers: Low Gap Materials for Transport, Photovoltaics and Electrochromism”¸ X. Zhang, T.T. Steckley, R.R. Dasari, S. Ohira, W.J. Postcavage, S.P. Tiwari, S. Coppee, S. Ellinger, S. Barlow, J.L. Brédas, B. Kippelen, J.R. Reynolds, and S.R. Marder,
Journal of Materials Chemistry, 20, 123-134 (2010).

“Charge Transport in Organic Semiconductors: A Multiscale Modelling”, N. Martinelli,Y. Olivier, L. Muccioli, A. Minoia, P. Brocorens, M.C. Ruiz Delgado, C. Zannoni, D. Beljonne, R. Lazzaroni, J.L. Brédas, and J. Cornil,
in “Functional Supramolecular Architectures for Organic Electronics and Nanotechnology”, edited by F. Cacialli and P. Samori, Wiley-VCH, 2010, pp. 3-37.

“Theoretical Study of the Surface Modification of Indium Tin Oxide with Trifluorophenyl Phosphonic Acid Molecules: Impact of Coverage Density and Binding Geometry”, H. Li, P. Paramonov, and J.L. Brédas,
Journal of Materials Chemistry, 20, 2630-2637 (2010).

“A Molybdenum Dithiolene Complex as p-Dopant for Hole-Transport Materials: A Multi-technique Experimental and Theoretical Investigation”, Y. Qi, T. Sajoto, M. Kröger, A.M. Kandabarow, S. Barlow, E.G. Kim, L. Wielunski, L.C. Feldman, R.A. Bartynski, J.L. Brédas, S.R. Marder, and A. Kahn,
Chemistry of Materials, 22, 524-531 (2010).

“Transition from Tunneling to Hopping Transport in Long, Conjugated Oligo-imine Wires Connected to Metals”, S.H. Choi, C. Risko, M.C. Ruiz Delgado, B.S. Kim, J.L. Bredas, and C.D. Frisbie,
Journal of the American Chemical Society, 132, 4358-4368 (2010).

“Design of Polymethine Dyes with Large Third-Order Optical Nonlinearities and Loss Figures of Merit”, J.M. Hales, J. Matichak, S. Barlow, S. Ohira, Y. Kada, J.L. Brédas, J.W. Perry, and S.R. Marder,
Science, 327, 1485-1488 (2010).

“On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A theoretical Study”, M. Linares, D. Beljonne, J. Cornil, K. Lancaster, J.L. Brédas, S. Verlaak, A. Mityashin, P. Heremans, J. Idé, R. Méreau, P. Aurel, L. Ducasse, and F. Castet,
Journal of Physical Chemistry C, 114, 3215-3224 (2010).

“Theoretical Characterization of Charge Transport in One-Dimensional Collinear Arrays of Organic Conjugated Molecules”, L. Viani, Y. Olivier, S. Athanasopoulos, D.A. da Silva Filho, J. Hulliger, J.L. Brédas, J. Gierschner, and J. Cornil,
ChemPhysChem, 11, 1062-1068 (2010).

“Comparison of Thiophene-Pyrrole Oligomers with Oligothiophenes: A Joint Experimental and Theoretical Investigation of their Structural and Spectroscopic Properties”, M.M Oliva, T.M. Pappenfus, J.H. Melby, K.M. Schwaderer, J.C. Johnson, K.A. McGee, D.A. da Silva Filho, J.L. Brédas, J. Casado, and J.T. López Navarrete,
Chemistry – A European Journal, 16, 6866-6876 (2010).

“Tuning the Optoelectronic Properties of Vinylene-Linked Donor-acceptor Copolymers for Organic Photovoltaics”, S. Ko, R. Mondal, C. Risko, J.K. Lee, S. Hong, M.D. McGehee, J.L. Brédas, and Z. Bao,
Macromolecules, 43, 6685-6698 (2010).

“Charge-Transport Properties of the Tetraphenylbis(indolo[1,2-a])quinoline and 5,7-Diphenylindolo[1,2-a]quinoline Crystals”, L. Zhu, E.G. Kim, Y. Yi, E. Ahmed, S.A. Jenekhe, V. Coropceanu, and J.L. Brédas,
Journal of Physical Chemistry C, 114, 20401-20409 (2010).

“Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit”, J.S. Sears, R.R. Chance, and J.L. Brédas,
Journal of the American Chemical Society, 132, 13313-13319 (2010).

“Thiophene Rich Fused-aromatic Thienopyrazine Acceptor for Donor-acceptor Low Band-gap Polymers for OTFT and Polymer Solar Cell Applications”, R. Mondal, H.A. Becerril, E. Verploegen, D. Kim, J.E. Norton, S. Ko, M. Nobuyuki, S. Lee, M.F. Toney, J.L. Brédas, M.D. McGehee, and Z. Bao,
Journal of Materials Chemistry, 20, 5823-5834 (2010).

“The Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphtalene to Pentacene”, R. Carrera-Sanchez, P. Paramonov, G. Day, V. Coropceanu, and J.L. Brédas,
Journal of the American Chemical Society, 132, 14437-14446 (2010).

“Influence of Structural Dynamics on Polarization Energies in Anthracene Single Crystals”, N.G. Martinelli, J. Ide, R.S. Sanchez-Carrera, V. Coropceanu, J.L. Brédas, L. Ducasse, F. Castet, J. Cornil, and D. Beljonne,
Journal of Physical Chemistry C, 114, 20678-20685 (2010).

“Effects of Electronegative Substitution and its Effect on Optical and Electronic Properties in Acenes and Diazaacenes”, A.L. Appleton, S.M. Brombosz, S. Barlow, J.S. Sears, J.L. Brédas, S.R. Marder, and U.H.F. Bunz,
Nature Communications, 1, DOI: 10.1038/ncomms1088 (2010).

"An Error and Efficiency Analysis of Approximations to Moller-Plesset Perturbation Theory", M.S. Marshall, J.S. Sears, L.A. Burns, J.L. Brédas, and C.D. Sherrill,
Journal of Chemical Theory and Computation, 6, 3681-3687 (2010).

“Electronic Structure of the Pentacene-Gold Interface: A Density Functional Theory Study”, H. Li, Y. Duan, V. Coropceanu, and J.L. Brédas,
Organic Electronics, 10, 1571-1578 (2009).

“Photophysical Properties of an Alkyne-Bridged Bis(Zinc Porphyrin)-Perylene Bis(dicarboximide) Derivative”, S. Odom, R. Kelley, S. Ohira, T. Ensley, C. Huang, L. Padilha, S. Webster, V. Coropceanu, S. Barlow, D. Hagan, E. Van Stryland, J.L. Brédas, H. Anderson, M. Wasielewski, and S.R. Marder,
Journal of Physical Chemistry A, 113 10826-10832 (2009).

“Electronic Structure and Charge-Transport Parameters of Functionalized Tetracene Crystals: Impact of Partial Fluorination and Alkyl or Alkoxy Derivatization”, S. Salman, M.C. Ruiz Delgado, V. Coropceanu, and J.L. Brédas,
Chemistry of Materials, 21 3593-3601 (2009).

“Synthesis and Two-Photon Spectrum of a Bis(Porphyrin)-Substituted Squaraine”, S. Odom, S. Webster, L. Padilha, D. Peceli, H. Hu, G. Nootz, S.J. Chung, S. Ohira, J. Matichak, O. Przhonska, A. Kachkovski, S. Barlow, J.L. Brédas, H. Anderson, D. Hagan, E. Van Stryland, and S.R. Marder,
Journal of the American Chemical Society, 131, 7510-7511 (2009).

“Charge Transport in Oligo Phenylene and Phenylene-Thiophene Nanofibers”, J. Kjelstrup-Hansen, J.E. Norton, D.A. da Silva Filho, J.L. Brédas, and H.G. Rubahn,
Organic Electronics, 10, 1228-1234 (2009).

“Norbornene-Based Copolymers Containing Platinum Complexes and Bis(carbazolyl)benzene Groups in Their Side-Chains”, K. Feng, C. Zuniga, Y.D. Zhang, D. Kim, S. Barlow, S.R. Marder, J.L. Brédas, and M. Weck,
Macromolecules, 43, 6855-6864 (2009).

“Synthesis, Spectroscopy, Nonlinear Optics and Theoretical Investigations on Thienylethynyl Octopoles with Tunable Core”, M.M. Oliva, J. Casado, J.T. Lopez Navarrete, G. Hennrich, S. van Cleuvenbergen, I. Asselberghs, K. Clays, M.C. Ruiz Delgado, J.L. Brédas, J. Sergio Seizas de Melo, and L. De Cola,
Chemistry – A European Journal, 15, 8223-8234 (2009).

“A Spray-Processable, Low Bandgap, and Ambipolar Donor-Acceptor Conjugated Polymer”, J. Reynolds, T. Steckler, X. Zhang, J. Hwang, R. Honeyager, S. Ohira, X.-H. Zhang, A. Grant, S. Ellinger, S. Odom, D. Sweat, D. Tanner, A.G. Rinzler, S. Barlow, J.L. Brédas, B. Kippelen, and S.R. Marder,
Journal of the American Chemical Society, 131, 2824-2826 (2009).

“Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths”, T.L. Kinnibrugh, S. Salman, Y.A. Getmanenko, V. Coropceanu, W.W. Porter III, T.V. Timofeeva, A.J. Matzger, J.L. Brédas, S.R. Marder, and S. Barlow,
Organometallics, 28, 1350-1357 (2009).

“Excitons Surf Along Conjugated Polymer Chains”, J.L. Brédas and R. Silbey,
Science, 323, 348-349 (2009).

“Electronic Structure of Self-Assembled (Fluor)methylthiol Monolayers on the Au(111) Surface: Impact of Fluorinations on Coverage Density”, H.Li, Y. Duan, P.B. Paramonov, V. Coropceanu, and J.L. Brédas,
Journal of Electron Spectroscopy and Related Phenomena, 174, 70-77 (2009).

“Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2’-Hydroxyphenyl)benzothiazole ”, J. Kim, Y. Wu, J.L. Brédas, and V. Batista,
Israël Journal of Chemistry, 49, 187-197 (2009).

“Regiochemistry of Poly(3-hexylthiophene): Synthesis and Investigation of a Conducting Polymer”, T.M Pappenfus, D.L. Hermanson, S.G. Kohl, J.H. Melby, L.M. Thoma, N.E. Carpenter, D.A. da Silva Filho, and J.L. Brédas,
Journal of Chemical Education, 87, 522-525 (2010).

“Molecular and Crystal Electronic Properties of 2,6-Diiodothieno [2,2-b:2’,3”-d]thiophene: A Joint Experimental and Theoretical Study”, R.S. Sanchez-Carrera, S.A. Odom, T.L. Kinnibrugh, T. Sajoto, E.G. Kim, T.V. Timofeeva, S. Barlow, V. Coropceanu, S.R. Marder, and J.L. Brédas,
Journal of Physical Chemistry B, 114, 749-755 (2010).

“Phosphine Oxide Derivatives as Hosts for Blue Phosphors: A Joint Theoretical and Experimental Study of Their Electronic Structure”, D. Kim, S. Salman, V. Coropceanu, E. Salomon, A.B. Padmaperuma, L.S. Sapochak, A. Kahn, and J.L. Brédas,
Chemistry of Materials, 22, 247-254 (2010).

“Molecular Design for Improved Photovoltaic Efficiency: Band Gap and Absorption Coefficient Engineering”, R. Mondal, S. Ko, J.E. Norton, N. Miyaki, H.A. Becerril, E. Verploegen, M.F. Toney, J.L. Brédas, M.D. McGehee, and Z. Bao,
Journal of Materials Chemistry, 19, 7195-7197 (2009).

“Synthesis of Acenaphthyl and Phenanthrene Based Fused-Aromatic Thienopyrazine Co-Polymers for Photovoltaic and Thin Film Transistor Applications”, R. Mondal, N. Miyaki, H.A. Becerril, J.E. Norton, J. Parmer, A.C. Mayer, M.L. Tang, J.L. Brédas, M.D. McGehee, and Z. Bao,
Chemistry of Materials, 21, 3618-3628 (2009).