Modelling Electroactive Conjugated Materials at the Multiscale


Publications acknowledging Modecom funding. Modecom partners are underlined.

Workpackage 1 Calculations at the molecular scale

  1. B M Medina, D Beljonne, H-J Egelhaaf, J Gierschner Effect of Fluorination on the electronic structure and optical excitations of pi-conjugated oligomers J Chem Phys 126 111101 (2007)
    doi: 10.1063/1.2713096
  2. J Gierschner, B Medina, H-J Egelhaaf, D Beljonne, J-L Brédas Tuning of Molecular and Solid State Electronic Properties by Fluorination: A Theoretical Study Polymeric Materials: Sci Eng 96, 753 (2007)
  3. Q Peng, Y Yi, Z Shuai, J Shao Excited state radiationless decay process with Duschinsky rotation effect: formalism and implementation J Chem Phys. 126, 114302 (2007)
  4. R Stadler, V Geskin, J Cornil Towards a Theoretical Description of Molecular Junctions in the Coulomb Blockade Regime Based on Density Functional Theory Phys. Rev. B 78 113402 (2008)
    doi: 10.1103/PhysRevB.78.113402
  5. R Stadler, V Geskin, J Cornil A Theoretical View on Unimolecular Rectifiers J Phys: Cond. Matt. 20 374105 (2008)
  6. R Stadler, V Geskin, J Cornil Theoretical Study of Substitution Effects in Unimolecular Rectifiers Adv. Func. Mat. 18 1119-30 (2008)
  7. R Stadler, V Geskin, J Cornil Screening effects in a density functional theory based description of molecular junctions in the Coulomb blockade regime Phys Rev B 79 113408 (2009)
  8. V Geskin, R Stadler, J Cornil A multideterminant assessment of mean field methods for the description of electron transfer in the weak coupling regime Phys Rev B 80 085411 (2009)
  9. M Linares, D Beljonne, J Cornil, K Lancaster, J-L Brédas, S Verlaak, A Mityashin, P Heremans, A Fuchs, C Lennartz, J Idé, R Méreau, P Aurel, L Ducasse, F Castet On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study J Phys Chem C 114 3215-3224 (2010)
  10. K Stokbro, D E Petersen, S Smidstrup, A Blom, M Ipsen, K Kaasbjerg, Semi-Empirical Model for Nano-Scale Device Simulations Phys Rev B submitted (2010)

    Workpackage 2 Supramolecular organization
  11. M Ricci, R Berardi, C Zannoni, Columnar liquid crystals formed by bowl shaped mesogens. A Monte Carlo study Soft Matter 4 2030-8 (2008)
  12. C Bacchiocchi, E Hennebicq, S Orlandi, L Muccioli, D Beljonne, C Zannoni. Reduced distributed monopole model for the efficient prediction of energy transfer in condensed phases J Phys Chem B 112 1752-60. (2008)
  13. N G Martinelli, M Savini, L Muccioli, Y Olivier, F Castet, C Zannoni, D Beljonne, J Cornil An Atomistic Description of Polymer Dielectrics/Pentacene Interfaces: Influence of Electrostatic Interactions on Charge Mobility Values Adv Funct Mat 19 3254-3261 (2009)
  14. Y Olivier, L Muccioli, V Lemaur, Y H Geerts, C Zannoni, J Cornil Theoretical Characterization of the Structural and Hole Transport Dynamics in Liquid-Crystalline Phthalocyanine Stacks J. Phys. Chem. B 113 14102-14111 (2009)
  15. S Orlandi, L Muccioli, M Ricci, C Zannoni Self assembled fullerene walls in di-mesogenic-C60 materials Soft Matter 5 4484-4491 (2009)
  16. A Pizzirusso, M Savini, L Muccioli, C Zannoni An atomistic simulation of the liquid crystalline phases of sexithiophene Submitted (2010)

    Workpackage 3: Dynamics of charge and energy transport at the mesoscale
  17. L Poulsen, M Jazdzyk, J-E Communal, J C Sancho-García, A Mura, G Bongiovanni, D Beljonne, J Cornil, M Hanack, H-J Egelhaaf, J Gierschner Three-Dimensional Energy Transport in Highly Luminescent Host-Guest Crystals: A Quantitative Experimental and Theoretical Study J. Am. Chem. Soc. 129, 8585 (2007)
  18. S Athanasopoulos, J Kirkpatrick, D Martínez, J M Frost, C M Foden, A B Walker, J Nelson Predictive Study of charge transport in disordered semiconducting polymers Nano Letters 7 1785 (2007)
  19. L J Wang, Q Peng, Q K Li, Z Shuai, The Roles of Inter- and Intra-molecular Vibrations and Band-Hopping Crossover in the Charge Transport in Naphthalene Crystal J. Chem. Phys. 127 044506 (2007)
  20. T-S Ahn, A M Müller, R O Al-Kaysi, F C Spano, J E Norton, D Beljonne, J-L Brédas, C J Bardeen Experimental and theoretical study of temperature dependent exciton delocalization and relaxation in anthracene thin films J. Chem. Phys. 128 054505 (2008)
    doi: 10.1063/1.2822310
  21. F Castet, P Aurel, A Fritsch, L Ducasse, D Liotard, M Linares, J Cornil, D Beljonne Electronic polarization effects on charge carriers in anthracene: A Valence Bond study Phys. Rev. B 77 115210 (2008)
    doi: 10.1103/PhysRevB.77.115210
  22. S Athanasopoulos, E Hennebicq, D Beljonne, A B Walker Trap limited exciton transport in conjugated polymers J. Phys. Chem. C 112 11532-8 (2008)
  23. Y S Huang, S Westenhoff, I. Avilov, P. Sreearunothai, J. M. Hodgkiss, C. Deleener, R H Friend, D Beljonne Electronic Structures of Interfacial States Formed at Polymeric Semiconductor Heterojunctions Nature Materials 7 483-9 (2008)
  24. C Curutchet, B Mennucci, G D Scholes, D Beljonne Does Förster Theory Predict the Rate of Electronic Energy Transfer for a Model Dyad at Low Temperature? J. Phys. Chem. B 112 3759 (2008)
    doi: 10.1021/jp7106507
  25. B Van Averbeke, E Hennebicq, D Beljonne Energy transport along conjugated polymer chains:Through-space or through-bond? Adv. Func. Mat. 18 492-8 (2008)
  26. N G Martinelli, Y Olivier, M C Ruiz Delgado, K R Pigg, D A da Silva Filho, R S Sanchez-Carrera, E Venuti, R G Della Valle, J-L Brédas, D Beljonne, J Cornil Influence of Intermolecular Vibrations on the Electronic Coupling and Charge-Transport Properties of Organic Semiconductors: A Molecular Dynamics and Quantum-Chemical Study of the Anthracene and Perfluoropentacene Single Crystals ChemPhysChem 10 2265 (2009)
  27. S Verlaak, D Beljonne, D Cheyns, C Rolin, M Linares, F Castet, J Cornil, P Heremans Electronic Structure and Geminate Pair Energetics at Organic/Organic Interfaces: The Case of Pentacene/C60 Heterojunctions Adv Funct Mat 19 3809-3814 (2009)
  28. J Gierschner, Y-S Huang, B Van Averbeke, J Cornil,R H Friend, D Beljonne Excitonic versus electronic couplings in molecular assemblies: The importance of non-nearest neighbor interactions J Chem Phys 130 044105 (2009)
  29. B Van Averbeke, D Beljonne Energy Transport along Conjugated Polymer Chains with Extended Radiative Lifetimes: A Theoretical Study ChemPhysChem 10 3061-3068 (2009)
  30. S Athanasopoulos, E Emelianova, A B Walker, D Beljonne. Exciton Diffusion in Energetically Disordered Organic Materials Phys Rev B 80 195209 (2009)
  31. J Singh, E R Bittner, D Beljonne, G D Scholes. Fluorescence Depolarization in Poly[2-methoxy-5-((2-ethylhexyl)oxy)-1-4-phenylenevinylene]: Sites versus Eigenstates Hopping J Chem Phys 131 194905. (2009)
  32. E V Emelianova, S Athanasopoulos, R J Silbey, D Beljonne 2D excitons as primary energy carriers in organic crystals. the case of oligoacenes Phys. Rev. Lett 104 206405 (2010)
    doi: 10.1103/PhysRevLett.104.206405
  33. L Viani, Y Olivier, S Athanasopoulos, D A da Silva Filho, J Hulliger, J-L Brédas, J Gierschner, J Cornil Theoretical Characterization of Charge Transport in One-Dimensional Collinear Array of Organic Conjugated Molecules ChemPhysChem 11 1062 (2010)
  34. J F Glowe, M Perrin, D Beljonne, S C Hayes, F Gardebien, C Silva Charge-Transfer Excitons in Strongly Coupled Organic Semiconductors Phys Rev B 81 041201 (2010)
  35. S Athanasopoulos, E V Emelianova, A B Walker, D Beljonne Modelling exciton diffusion in disordered conjugated polymers Proc SPIE 7722 772214 (2010)
  36. T A Papadopoulos, L Muccioli, S Athanasopoulos, A B Walker, C Zannoni, D Beljonne Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations Chemical Science submitted Sept 2010 EU-EU

    Workpackage 4: Measurements and macroscopic modelling for polymer electronic devices
  37. J H T Williams, A B Walker Two-dimensional simulations of bulk heterojunction solar cell characteristics Nanotechnology 19 424011 (2008)
  38. I Hwang, N C Greenham Modeling photocurrent transients in organic solar cells Nanotechnology 19 424012 (2008)
  39. A Petrozza, C Groves, H J Snaith Electron Transport and Recombination in Dye-Sensitized Mesoporous TiO2 Probed by Photoinduced Charge-Conductivity Modulation Spectroscopy with Monte Carlo Modeling J Am Chem Soc 130 13364 (2008)
  40. C Groves, N C Greenham, Bimolecular recombination in polymer electronic devices Phys. Rev. B., 78, 155205 (2008)
  41. C Groves, L J A Koster, N C Greenham The effect of morphology upon mobility: Implications for bulk heterojunction solar cells with nonuniform blend morphology J. Appl. Phys. 105 094510 (2009)
  42. J C Blakesley, N C Greenham, Charge transfer at polymer-electrode interfaces: The effect of energetic disorder and thermal injection on band bending and open-circuit voltage J. Appl. Phys. 106 034507 (2009)
    doi: 10.1063/1.3187787
  43. A B Walker Invited review: Multiscale Modeling of Charge and Energy Transport in Organic Light-Emitting Diodes and Photovoltaics Proc IEEE 97 1587 (2009)
  44. J C Blakesley, H S Clubb, N C GreenhamTemperature-dependent electron and hole transport in disordered semiconducting polymers: an analysis of energetic disorder Phys. Rev. B 81 045210 (2010)
    doi: 10.1103/PhysRevB.81.045210
  45. C Groves, J C Blakesley, N C Greenham The effect of interfacial energetics and charge trapping on geminate recombination and polymer solar cell performance Nano Lett. 10 1063–1069 (2010)
    doi: 10.1021/nl100080r
  46. L Y Meng, Y Shang, Q K Li, Y F Li, X W Zhan, Z G Shuai, R G E Kimber, A B Walker Dynamical Monte Carlo simulation for highly efficient polymer blend photovoltaics J Phys Chem B 114 36 (2010)
  47. R G E Kimber, A B Walker, G Schroder-Turk, D J Cleaver Bicontinuous minimal surface nanostructures for polymer blend solar cells Phys Chem Chem Phys 12 844 (2010)
  48. S G Stevenson, I D W Samuel, S V Staton, K A Knights, P L Burn, J H T Williams, A B Walker Current-voltage characteristics of dendrimer light-emitting diodes J Phys D: Applied Physics 43 385106 (2010)
  49. C Groves, R G E Kimber, A B Walker Simulation of loss mechanisms in organic solar cells J. Chem. Phys. 133, 144110 (2010)
  50. A B Walker, E N Maluta, T A Papadopoulos,H Wang, L M Peter The electron diffusion as a means of characterising dye-sensitized solar cell performance Energy & Env Sci invited Perspectives article submitted Oct 2010