Electronic structure of self-assembled amorphous polyfluorenes

ACS Nano

Volumn 2, Issue 7, 2008, Pages 1381-1388

  Kilina, Svetlana ^a   Batista, Enrique R ^a   Yang, Ping ^a   Tretiak, Sergei ^a   Saxena, Avadh ^a   Martin, Richard L ^a   Smith, Darryl L ^a  

^a CENTER FOR INTEGRATED NANOTECHNOLOGIES   (United States)

Author keywords

Charge localization; Conjugated polymers; Disordered systems; Electronic structure; Organic semiconductors

Indexed keywords

CHLORINE COMPOUNDS; CONFORMATIONS; DYNAMICS; ELECTRIC CONDUCTIVITY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FLOW INTERACTIONS; GALLIUM ALLOYS; MOLECULAR DYNAMICS; OLIGOMERS; POLYMERS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY;

) ELECTRONIC STATE; AMORPHOUS CLUSTERS; AMORPHOUS POLYMERS; CHAIN PACKING; CHARGE LOCALIZATION; CLASSICAL MOLECULAR DYNAMICS; CONDUCTION BANDS; CONFORMATIONAL DISORDERS; CONJUGATED POLYMERS; CRYSTALLINE MORPHOLOGIES; DISORDERED SYSTEMS; ENERGY GAPS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FLUORENE; FLUORENES; HOMO-LUMO GAP; INTER-MOLECULAR INTERACTIONS; INTERMOLECULAR EFFECTS; ISOLATED MOLECULES; LOCALIZATION PROPERTIES; MOLECULAR GEOMETRIES; OLIGOMER; ORBITAL ENERGIES; ORGANIC SEMICONDUCTORS; PLANAR CONFIGURATIONS; POLYFLUORENES; SELF-ASSEMBLED; TORSIONAL ANGLES; TRAP STATES; VALENCE BANDS;

DENSITY FUNCTIONAL THEORY;

FLUORENE DERIVATIVE; NANOMATERIAL; TITANIUM; TITANIUM DIOXIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; ELECTRIC CONDUCTIVITY; MACROMOLECULE; METHODOLOGY; NANOTECHNOLOGY; PARTICLE SIZE; SEMICONDUCTOR; SURFACE PROPERTY; ULTRASTRUCTURE;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRIC CONDUCTIVITY; FLUORENES; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; NANOTECHNOLOGY; PARTICLE SIZE; SEMICONDUCTORS; SURFACE PROPERTIES; TITANIUM;

EID: 49249091183     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn800204m     Document Type: Article

References (37)

1. Malliaras, G.; Friend, R. An Organic Electronics Primer. Phys. Today 2005, 58, 53-58.
2. Reclecker, M.; Bradley, D.; Inbasekaran, M.; Woo, E. P. Nondispersive Hole Transport in an Electroluminescent Polyfluorene. Appl. Phys. Lett. 1998, 73, 1565-1567.
3. Kreouzis, T.; Poplavskyy, D.; Tuladhar, S. M.; Campoy-Quiles, M.; Nelson, J.; Campbell, A. J.; Bradley, D. D. C. Temperature and Field Dependence of Hole Mobility in Poly(9,9-dioctylfluorene). Phys. Rev. B 2006, 73, 235201-235204.
4. Sims, M.; Bradley, D.; Ariu, M.; Koeberg, M.; Asimakis, A.; Grell, M.; Lidzey, D. Understanding the Origin of the 535 nm Emission Band in Oxidized Poly(9,9-dioctylfluorene): The Essential Role of Inter-chain/ Inter-segment Interactions. Adv. Funct. Mater. 2004, 14, 765-781.
5. Franco, I.; Tretiak, S. Electron-Vibrational Dynamics of Photoexcited Polyfluorenes. J. Am. Chem, Soc. 2004, 126, 12130-12140.
6. Neher, D. Polyfluorene Homopolymers: Conjugated Liquid-Crystalline Polymers for Bright Blue Emission and Polarized Electroluminescence. Macromolecules 2001, 22, 1366-1385.
7. Gross, M.; Müller, D.; Nothofer, H.; Scherf, U.; Neher, D.; Bräuchle, C.; Meerholz, K. Improving the Performance of Doped π -Conjugated Polymers for Use in Organic Light-Emitting Diodes. Nature 2000, 405, 661-664.
8. Virgili, T.; Marinotto, D.; Lanzani, G.; Bradley, D. Ultrafast Resonant Optical Switching in Isolated Polyfluorenes Chains. App. Phys. Lett. 2005, 86, 091113-091116.
9. Sirringhaus, H.; Wilson, R.; Friend, R. H.; Inbasekaran, M.; Wu, W.; Woo, E. P.; Grell, M.; Bradley, D. Mobility Enhancement in Conjugated Polymer Field-Effect Transistors through Chain Alignment in a Liquid-Crystalline Phase. Appl. Phys. Lett. 2000, 77, 406-408.
10. Heliotis, G.; Xia, R.; Turnbull, G.; Andrew, P.; Barnes, W.; Samuel, I.; Bradley, D. Emission Characteristics and Performance Comparison of Polyfluorene Lasers with One-and Two-Dimensional Distributed Feedback. Adv. Funct. Mater. 2004, 14, 91-97.
11. Cadby, A.; Lane, A.; Mellor, H.; Martin, S.; Grell, M.; Giebeler, C.; Bradley, D.; Wohlgenannt, M.; An, C.; Vardeny, Z. Film Morphology and Photophysics; of Polyfluorene. Phys. Rev. B 2000, 62, 15604-15609.
12. Como, E. D.; Becker, K.; Feldmann, J.; Lupton, J. M. How Strain Controls Electronic Linewidth in Single β -Phase Polyfluorene Nanowires. Nano Lett. 2007, 7, 2993-2998.
13. Prins, P.; Grozema, F.; Nehls, B.; Farrell, T.; Scherf, U.; Siebbeles, L. Enhanced Charge-Carrier Mobility in Beta-Phase Polyfluorene. Phys. Rev. B 2006, 74, 113203-113207.
14. Athanasopoulos, S.; Kirkpatrick, J.; Martinez, D.; Frost, J.; Foden, C.; Walker, A.; Nelson, J. Predictive Study of Charge Transport in Disordered Semiconducting Polymers. Nano Lett. 2007, 7, 1785-1788.
15. Lupton, J. Smaller-Faster-Brighter: Developing Optical Probes of the Future. ChemPhysChem 2003, 4, 555-558.
16. Beljonne, D.; Pourtois, G.; Silva, C.; Hennebicq, E.; Herz, L.; Friend, R.; Scholes, G.; Setayes, S.; Müllen, K.; Brédas, J. Interchain vs. Intrachain Energy Transfer in AcceptorCapped Conjugated Polymers. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 10982-10987.
17. Barbara, P. F.; Chang, W. S.; Link, S.; Scholes, G. D.; Yethiraj, A. Structure and Dynamics of Conjugated Polymers in Liquid Crystalline Solvents. Annu. Rev. Phys. Chem. 2007, 58, 565-584.
18. Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Conformational Dynamics of Photoexcited Conjugated Molecules. Phys. Rev. Lett. 2002, 89, 097402-097405.
19. Yang, P.; Batista, E. R.; Tretiak, S.; Saxena, A.; Martin, R. L.; Smith, D. L. Effect of Intramolecular Disorder and Intermolecular Electronic Interactions on the Electronic Structure of Poly-p-phenylene Vinylene. Phys. Rev. B 2007, 76, 241201-241204.
20. Coropceanu, V.; Comil, J.; da Silva Filho, D.; Olivier, Y.; Silbey, R.; Bredas, J.-L. Charge Transport in Organic Semiconductors. Chem. Rev. 2007, 107, 926-952.
21. Brédas, J. L.; Comil, J.; Beljonne, D.; dos Santos, D. A.; Shuai, Z. Excited-State Electronic Structure of Conjugated Oligomers and Polymers: A Quantum-Chemical Approach to Optical Phenomena. Acc. Chem. Res. 1999, 32, 267-276.
22. Ruini, A.; Caldas, M. J.; Bussi, G.; Molinari, E. Solid State Effects on Exciton States and Optical Properties of PPV. Phys. Rev. Lett. 2002, 88, 206403-206404.
23. Comil, J.; Beljonne, D.; Calbert, J. P.; Brédas, J. L. Interchain Interactions in Organic π -Conjugated Materials: Impact on Electronic Structure, Optical Response, and Charge Transport. Adv. Mater. 2007, 13, 1053-1067.
24. Tretiak, S.; Saxena, A.; Martin, R. L.; Bishop, A. R. Interchain Electronic Excitations in Poly(phenylene-vinylene) (PPV) Aggregates. J. Phys. Chem. B 2000, 104, 7029-7037.
25. Abtew, T.; Drabold, D. Hydrogen Dynamics and Light-Induced Structural Changes in Hydrogenated Amorphous Silicon. Phys. Rev. B 2006, 74, 085201-085205.
26. Ono, Y; Ohtsuki, T.; Kramer, B. Inverse Participation Number and Fractal Dimensionality of Electronic States in a Two Dimensional System in Strong Perpendicular Magnetic Field. J. Phys. Soc. Jpn. 1989, 58, 1705-1716.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; et al. Gaussian-03, revision 0.02; Gaussian, Inc.: Wallingford, CT, 2004.
28. Lieser, G.; Oda, M.; Miteva, T.; Meisel, A.; Nothofer, H.-G.; Scherf, U.; Neher, D. Ordering, Graphoepitaxial Orientation, and Conformation of a Polyfluorene Derivative of the 'Hairy-Rod' Type on an Oriented Substrate of Polyimicle. Macromolecules 2000, 33, 4490-4495.
29. Allinger, N,; Yuh, Y.; Lii, J.-H. Molecular Mechanics. The MM3 Force Field for Hydrocarbons. J. Am. Chem. Soc. 1989, 111, 8551-8566.
30. Lii, J.-H.; Allinger, N. L. Molecular Mechanics. The MM3 Force Field for Hydrocarbons: The van der Waals' Potentials and Crystal Data for Aliphatic and Aromatic Hydrocarbons. J. Am. Chem. Soc. 1989, 171, 8576-8582.
31. Ponder, J. W. TINKER: Software Tools for Molecular Design, Version 3.8; Washington University School of Medicine: St. Louis, MO, 2000.
32. Tafipolsky, M.; Schmid, R. Theoretical Determination of Accurate Rate Constants: Application to the Decomposition of a Single-Molecule Precursor. Surf. Coat. Technol. 2007, 201, 8818-8824.
33. Chen, S.; Su, A.; Su, C.; Chen, S. Crystalline Forms and Emission Behavior of Poly(9,9-di-n-octyl-2,7-fluorene). Macromolecules 2005, 38, 379-385.
34. Kresse, G.; Furtmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11174.
35. Vanderbilt, D. Soft self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41, 7892-7896.
36. Perdew, J. P. Electronic Structure of Solids, Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991.
37. Peralta, J. E.; Heyd, J.; Scuseria, G. E; Martin, R. L. Spin-Orbit Splittings and Energy Band Gaps Calculated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional. Phys. Rev. B 2006, 74, 073101-073105.