Evaluation of the external reorganization energy of polyacenes

Journal of Physical Chemistry Letters

Volumn 1, Issue 6, 2010, Pages 941-946

  McMahon, David P ^a   Troisi, Alessandro ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

Electron transport; Hard matter; Optical and electronic devices

Indexed keywords

CHARGE TRANSPORT; ELECTRON TRANSPORT; ELECTRONIC DEVICE; FORCE FIELD PARAMETERS; HOLE TRANSPORTS; LIQUID PHASIS; MODEL SYSTEM; PENTACENES; POLARIZABLE FORCE FIELD; POLYACENES; REORGANIZATION ENERGIES; RUBRENES; SIMPLE MODEL; TETRACENE;

ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; MOLECULAR CRYSTALS; THERMOELECTRIC EQUIPMENT;

NAPHTHALENE;

EID: 77950106851     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz1001049     Document Type: Article

References (39)

1. Coropceanu, V.; Cornil, J.; da Silva, D. A.; Olivier, Y.; Silbey, R.; Br-edas, J. L. Charge Transport in Organic Semiconductors. Chem. Rev. 2007, 107, 926-952.
2. Cheng, Y. C.; Silbey, R. J.; da Silva Filho, D. A.; Calbert, J. P.; Cornil, J.; Br-edas, J. L. Three-Dimensional Band Structure and Bandlike Mobility in Oligoacene Single Crystals: ATheoretical Investigation. J. Chem. Phys. 2003, 118, 3764-3774.
3. Hannewald, K.; Stojanovic, V. M.; Schellekens, J. M. T.; Bobbert, P. A.; Kresse, G.; Hafner, J. Theory of Polaron Bandwidth Narrowing in Organic Molecular Crystals. Phys. Rev. B 2004, 69, 075211.
4. Troisi, A.; Orlandi, G. Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal off-Diagonal Electronic Disorder. Phys. Rev. Lett. 2006, 96, 086601.
5. Fratini, S.; Ciuchi, S. Dynamical Mean-Field Theory of Transport of Small Polarons. Phys. Rev. Lett. 2003, 91, 256403.
6. Cheng, Y. C.; Silbey, R. J. A Unified Theory for Charge-Carrier Transport in Organic Crystals. J. Chem. Phys. 2008, 128, 114713.
7. da Silva, D. A.; Kim, E. G.; Br-edas, J. L. Transport Properties in the Rubrene Crystal: Electronic Coupling and Vibrational Reorganization Energy. Adv. Mater. 2005, 17, 1072.
8. Munn, R. W.; Silbey, R. Theory of Electronic Transport in Molecular Crystals. 3. Diffusion Coefficient Incorporating Nonlocal Linear Electron-Phonon Coupling. J. Chem. Phys. 1985, 83, 1854-1864.
9. Della Valle, R. G.; Brillante, A.; Farina, L.; Venuti, E.; Masino, M.; Girlando, A. Organic Semiconductors: Polymorphism, Phonon Dynamics and Carrier-Phonon Coupling in Pentacene. Mol. Cryst. Liq. Cryst. 2004, 416, 145-154.
10. Huang, J. S.; Kertesz, M. Validation of Intermolecular Transfer Integral and Bandwidth Calculations for Organic Molecular Materials. J. Chem. Phys. 2005, 122, 234707.
11. Malagoli, M.; Coropceanu, V.; da Silva, D. A.; Br-edas, J. L. A Multimode Analysis of the Gas-Phase Photoelectron Spectra in Oligoacenes. J. Chem. Phys. 2004, 120, 7490-7496.
12. Laarhoven, H. A. V.; Flipse, C. F. J.; Koeberg, M.; Bonn, M.; Hendry, E.; Orlandi, G.; Jurchescu, O. D.; Palstra, T. T. M.; Troisi, A. On the Mechanism of Charge Transport in Pentacene. J. Chem. Phys. 2008, 129, 044704.
13. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. Contemporary Issues in Electron Transfer Research. J. Phys. Chem. 1996, 100, 13148-13168.
14. Di Motta, S.; Di Donato, E.; Negri, F.; Orlandi, G.; Fazzi, D.; Castiglioni, C. Resistive Molecular Memories: Influence of Molecular Parameters on the Electrical Bistability. J. Am. Chem. Soc. 2009, 131, 6591-6598.
15. Koh, S. E.; Risko, C.; da Silva, D. A.; Kwon, O.; Facchetti, A.; Br-edas, J. L.; Marks, T. J.; Ratner,M. A. Modeling Electron and Hole Transport in Fluoroarene-Oligothiopene Semiconductors: Investigation of Geometric and Electronic Structure Properties. Adv. Funct. Mater. 2008, 18, 332-340.
16. Andrienko, D.; Marcon, V.; Kremer, K. Atomistic Simulation of Structure and Dynamics of Columnar Phases of Hexabenzocoronene Derivatives. J. Chem. Phys. 2006, 125, 124902.
17. Nitzan, A. Chemical Dynamics in Condensed Phases; Oxford University Press: New York, 2006.
18. The abuse of the result valid in the classical limit in solid-state transport is possibly due to the popularity of the Marcus equation for redox reactions in solution. However, for redox reactions in solution, the classical limit is fully justified because the external (classical) component of the reorganization energy is the most important
19. It is useful to point out that eq 3 refers to the reorganization energy involving two identical molecules, while in the rest of this Letter, we will deal with the reorganization that can be attributed to a single molecule.
20. Verlaak, S.; Heremans, P. Molecular Microelectrostatic View on Electronic States near Pentacene Grain Boundaries. Phys. Rev. B 2007, 75, 115127.
21. Tsiper, E. V.; Soos, Z. G. Electronic Polarization in Pentacene Crystals and Thin Films. Phys. Rev. B 2003, 68, 085301.
22. 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.
23. Neaton, J. B.; Hybertsen, M. S.; Louie, S. G. Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces. Phys. Rev. Lett. 2006, 97, 216405.
24. Brovchenko, I. V. Lattice Relaxation in Molecular Crystals with Localized Charges. Chem. Phys. Lett. 1997, 278, 355-359.
25. Norton, J. E.; Brédas, J. L. Polarization Energies in Oligoacene Semiconductor Crystals. J. Am. Chem. Soc. 2008, 130, 12377-12384.
26. Jurchescu, O. D.; Baas, J.; Palstra, T. T. M. Effect of Impurities on the Mobility of Single Crystal Pentacene. Appl. Phys. Lett. 2004, 84, 3061-3063.
27. Hulea, I. N.; Fratini, S.; Xie, H.; Mulder, C. L.; Iossad, N. N.; Rastelli, G.; Ciuchi, S.; Morpurgo, A. F. Tunable Frohlich Polarons in Organic Single-Crystal Transistors. Nat. Mater. 2006, 5, 982-986.
28. Mayer, A.; Astrand, P. O. A Charge-Dipole Model for the Static Polarizability of Nanostructures Including Aliphatic, Olephinic, and Aromatic Systems. J. Phys. Chem. A 2008, 112, 1277-1285.
29. Breneman, C. M.; Wiberg, K. B. Determining Atom-Centered Monopoles from Molecular Electrostatic Potentials. The Need for High Sampling Density in Formamide Conformational Analysis. J. Comput. Chem. 1990, 11, 361-373.
30. Troisi, A.; Orlandi, G.; Anthony, J. E. Electronic Interactions and Thermal Disorder in Molecular Crystals Containing Cofacial Pentacene Units. Chem. Mater. 2005, 17, 5024-12031
31. Rappe, A. K.; Goddard,W. A. Charge Equilibration for Molecular Dynamics Simulations. J. Phys. Chem. 1991, 95, 3358-3363.
32. Baxter, R. J.; Teobaldi, G.; Zerbetto, F. Modeling the Adsorption of Alkanes on an Au(111) Surface. Langmuir 2003, 19, 7335-7340.
33. Dudek, M. J.; Ponder, J. W. Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins. J. Comput. Chem. 1995, 16, 791-816.
34. Brock, C. P.; Dunitz, J. D. Temperature Dependence of Thermal Motion in Crystalline Naphthalene. Acta Crystallogr., Sect. B 1982, 38, 2218-2228.
35. Brock, C. P.; Dunitz, J. D. Temperature Dependence of Thermal Motion in Crystalline Anthracene. Acta Crystallogr., Sect. B 1990, 46, 795-806.
36. Daniel, H.; Sriram, K.; Adam, J. M.; Vollhardt, K. P. C. On the Nature of Nonplanarity in the [N]Phenylenes. Chem.;Eur. J. 1999, 5, 3399-3412.
37. Mattheus, C. C.; Dros, A. B.; Baas, J.; Meetsma, A.; Boera, J. L. d.; Palstra, T. T. M. Polymorphism in Pentacene. Acta Crystallogr., Sect. C 2001, 57, 939-941.
38. Jurchescu, O. D.; Meetsma, A.; Palstra, T. T. M. Low-Temperature Structure of Rubrene Single Crystals Grown by Vapor Transport. Acta Crystallogr., Sect. B 2006, 62, 330-334.
39. Grossfield, A.; Ren, P. Y.; Ponder, J. W. Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field. J. Am. Chem. Soc. 2003, 125, 15671-15682.