Nonempirically tuned long-range corrected density functional theory study on local and charge-transfer excitation energies in a pentacene/C60 model complex

Journal of Physical Chemistry Letters

Volumn 2, Issue 14, 2011, Pages 1725-1730

  Minami, Takuya ^a   Nakano, Masayoshi ^a   Castet, Frédéric ^b  

^a OSAKA UNIVERSITY   (Japan)

^b UNIVERSITÉ DE BORDEAUX   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; EXCITATION ENERGY; HETEROJUNCTIONS; MOLECULAR ORBITALS;

CHARGE-TRANSFER EXCITATIONS; DENSITY FUNCTIONAL THEORY STUDIES; DONOR-ACCEPTOR HETEROJUNCTIONS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MODEL COMPLEXES; SELF-INTERACTION FREE; STRUCTURAL UNIT;

DENSITY FUNCTIONAL THEORY;

EID: 79960728035     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz200655f     Document Type: Article

References (39)

1. Hains, A. W.; Liang, Z.; Woodhouse, M. A.; Gregg, B. A. Molecular Semiconductors in Organic Photovoltaic Cells Chem. Rev. 2010, 110, 6689-6735
2. Cai, W.; Gong, X.; Cao, Y. Polymer Solar Cells: Recent Development and Possible Routes for Improvement in the Performance Sol. Energy Mater. Sol. Cells. 2010, 94, 114-127
3. Ameri, T.; Dennler, G.; Lungenschmied, C.; Brabec, C. J. Organic Tandem Solar Cells: A Review Energy Environ. Sci. 2009, 2, 347-363
4. Brabec, C.; Scherf, U.; Dyakonov, V. Organic Photovoltaics: Materials, Device Physics, and Manufacturing Technologies; Wiley-VCH: Weinheim, Germany, 2008.
5. Park, S. H.; Roy, A.; Beaupre, S.; Cho, S.; Coates, N.; Moon, J. S.; Moses, D.; Leclerc, M.; Lee, K.; Heeger, A. J. Bulk Heterojunction Solar Cells with Internal Quantum Efficiency Approaching 100% Nat. Photonics 2009, 3, 297-303
6. Liang, Y.; Xu, Z.; Xia, J.; Tsai, T.-S.; Wu, Y.; Li, G.; Ray, C.; Yu, L. For the Bright Future?-?Bulk Heterojunction Polymer Solar Cells with Power Conversion Efficiency of 7.4% Adv. Mater. 2010, 22, E135-E138
7. Green, M. A.; Emery, K.; Hishikawa, Y.; Warta, W. Solar Cell Efficiency Tables (Version 37) Prog. Photovoltaics: Res. Appl. 2011, 19, 84-92
8. Clarke, T. M.; Durrant, J. R. Charge Photogeneration in Organic Solar Cells Chem. Rev. 2010, 110, 6736-6767
9. Brédas, J. L.; Norton, J. E.; Cornil, J.; Coropceanu, V. Molecular Understanding of Organic Solar Cells: The Challenges Acc. Chem. Res. 2009, 42, 1691-1699
10. Beljonne, D.; Cornil, J.; Muccioli, L.; Zannoni, C.; Brédas, J.-L.; Castet, F. Electronic Processes at Organic-Organic Interfaces: Insight from Modeling and Implications for Opto-electronic Devices Chem. Mater. 2011, 23, 591-609
11. 60 Heterojunctions Appl. Phys. Lett. 2004, 85, 5427-5429 (Pubitemid 40043600)
12. Salzmann, I.; Duhm, S.; Opitz, R.; Johnson, R. L.; Rabe, J. P.; Koch, N. Structural and Electronic Properties of Pentacene-Fullerene Heterojunctions J. Appl. Phys. 2008, 104, 114518-1-11
13. 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry J. Am. Chem. Soc. 2009, 131, 15777-15783
14. Dreuw, A.; Weisman, J. L.; Head-Gordon, M. Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-local Exchange J. Chem. Phys. 2003, 119, 2943-2946
15. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. A Long-Range-Corrected Time-Dependent Density Functional Theory J. Chem. Phys. 2004, 120, 8425-8433
16. Wong, B. M.; Hsieh, T. H. Optoelectronic and Excitonic Properties of Oligoacenes: Substantial Improvements from Range-Separated Time-Dependent Density Functional Theory J. Chem. Theory Comput. 2010, 6, 3704-3712
17. Baer, R.; Livshits, E.; Salzner, U. Tuned Range-Separated Hybrids in Density Functional Theory Annu. Rev. Phys. Chem. 2010, 61, 85-109
18. 60 Interface Appl. Phys. Lett. 2009, 94, 023103-1-3
19. Heinecke, E.; Hartmann, D.; Müller, R.; Hese, A. Laser Spectroscopy of Free Pentacene Molecules (I): The Rotational Structure of the Vibrationless S1 ? S0 Transition J. Chem. Phys. 1998, 109, 906-911 (Pubitemid 128678497)
20. Mulliken, R. S. Molecular Compounds and Their Spectra. III. The Interaction of Electron Donors and Acceptors J. Phys. Chem. 1952, 56, 801-822
21. Gruhn, N. E.; da Silva Filho, D. A.; Bill, T. G.; Malagoli, M.; Coropceanu, V.; Kahn, A.; Brédas, J.-L. The Vibrational Reorganization Energy in Pentacene: Molecular Influences on Charge Transport J. Am. Chem. Soc. 2002, 124, 7918-7919 (Pubitemid 34755509)
22. - Anions J. Chem. Phys. 2005, 123, 051106-1-4
23. Foster, J. P.; Weinhold, F. Natural Hybrid Orbitals J. Am. Chem. Soc. 1980, 102, 7211-7218
24. Castet, F.; Aurel, P.; Fritsch, A.; Ducasse, L.; Liotard, D.; Linares, M.; Cornil, J.; Beljonne, D. Electronic Polarization Effects on Charge Carriers in Anthracene: A Valence Bond Study Phys. Rev. B 2008, 77, 115210-1-14
25. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, M. A. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalemani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.
27. Livshits, E.; Baer, R. A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation J. Phys. Chem. A 2008, 112, 12789-12791
28. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Insights into Current Limitations of Density Functional Theory Science 2008, 321, 792-794
29. Perdew, J. P.; Parr, R. G.; Levy, M.; Balduz, J. L. Density Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy Phys. Rev. Lett. 1982, 49, 1691-1694
30. Stein, T.; Kronik, L.; Baer, R. Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory J. Am. Chem. Soc. 2009, 131, 2818-2820
31. Stein, T.; Kronik, L.; Baer, R. Prediction of Charge-Transfer Excitations in Coumarin-Based Dyes Using Range-Separated Functional Tuned from First Principles J. Chem. Phys. 2009, 131, 244119-1-5
32. Zhang, Y.; Yang, W. A Challenge for Density Functionals: Self-Interaction Error Increases for Systems with a Noninteger Number of Electrons J. Chem. Phys. 1998, 109, 2604-2608 (Pubitemid 128678150)
33. Song, J.-W.; Watson, M. A.; Nakata, A.; Hirao, K. Core-Excitation Energy Calculations with a Long-Range Corrected Hybrid Exchange-Correlation Functional Including a Short-Range Gaussian Attenuation (LCgau-BOP) J. Chem. Phys. 2008, 129, 184113-1-9
34. Garza, J.; Nichols, J. A.; Dixon, D. A. The Optimized Effective Potential and the Self-Interaction Correction in Density Functional Theory: Application to Molecules J. Chem. Phys. 2000, 112, 7880-7890
35. Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Phys. Rev. Lett. 2008, 100, 146401-1-4
36. Hwang, J.; Wan, A.; Kahn, A. Energetics of Metal-Organic Interfaces: New Experiments and Assessments of the Field Mater. Sci. Eng. Rep. 2009, 64, 1-31
37. 60 Films Phys. Rev. B 1998, 58, 13176-13780
38. 60 Heterojunctions Adv. Funct. Mater. 2009, 19, 3809-3814
39. Linares, M.; Beljonne, D.; Cornil, J.; Lancaster, K.; Brédas, J-L; Verlaak, S.; Mityashin, A.; Heremans, P.; Fuchs, A.; Lennartz, C.; Idé, J.; Méreau, R.; Aurel, A.; Ducasse, L.; Castet, F. On the Interface Dipole at the Pentacene-Fullerene Heterojunction: A Theoretical Study J. Phys. Chem. C 2010, 114, 3215-3224