Insights into excitons confined to nanoscale systems: Electron-hole interaction, binding energy, and photodissociation

ACS Nano

Volumn 2, Issue 3, 2008, Pages 523-537

  Scholes, Gregory D ^a  

^a UNIVERSITY OF TORONTO   (Canada)

Author keywords

Aggregate; Charge transfer; Excited states; Exciton; Nanoscale; Nanoscience; Optical properties; Spectroscopy

Indexed keywords

AGGREGATES; CHARGE TRANSFER; CONJUGATED POLYMERS; EXCITED STATES; EXCITONS; NANOCRYSTALS; NANOSCIENCE; OPTICAL PROPERTIES; PHOTODISSOCIATION; SEMICONDUCTOR QUANTUM DOTS; SPECTROSCOPY; YARN;

BOUND EXCITON; CHARGE TRANSFER EXCITONS; ELECTRON-HOLE INTERACTIONS; MOLECULAR AGGREGATE; NANO SCALE; NANO-SCALE SYSTEM; NANOCRYSTALLINE QUANTUM DOTS; NANOSCALE ANALOGUES;

BINDING ENERGY;

NANOMATERIAL;

ARTICLE; BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; CRYSTALLIZATION; ELECTRON TRANSPORT; LIGHT; MACROMOLECULE; MATERIALS TESTING; METHODOLOGY; NANOTECHNOLOGY; PARTICLE SIZE; PHOTOCHEMISTRY; SURFACE PROPERTY; ULTRASTRUCTURE;

BINDING SITES; COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRON TRANSPORT; LIGHT; MACROMOLECULAR SUBSTANCES; MATERIALS TESTING; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOSTRUCTURES; NANOTECHNOLOGY; PARTICLE SIZE; PHOTOCHEMISTRY; SURFACE PROPERTIES;

EID: 45149132610     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn700179k     Document Type: Article

References (137)

1. Duan, X.; Huang, Y.; Wang, J.; Lieber, C. M. Indium Phosphide Nanowires as Building Blocks for Nanoscale Electronic and Optoelectronic Devices. Nature 2001, 409, 66-69.
2. Scholes, G. D.; Rumbles, G. Excitons in Nanoscale Systems. Nat. Mater. 2006, 5, 683-696.
3. Sirringhaus, H.; Brown, P. J.; Friend, R. H.; Nielsen, M. M.; Bechgaard, K.; Langeveld-Voss, B. M. W.; Spiering, A. J. H.; Janssen, R. A. J.; Meijer, E. W.; Herwig, P.; de Leeuw, D. M. Two-Dimensional Charge Transport in Self-Organized, High-Mobility Conjugated Polymers. Nature 1999, 401, 685-688.
4. Gregg, B. A. Excitonic Solar Cells. J. Phys. Chem. B 2003, 107, 4688-4698.
5. Konstantatos, G.; Howard, I.; Fischer, A.; Hoogland, S.; Clifford, J.; Klem, E.; Levina, L.; Sargent, E. H. Ultrasensitive Solution-Cast Quantum Dot Photodetectors. Nature 2006, 442, 180-183.
6. Klimov, V. I.; Ivanov, S. A.; Nanda, J.; Achermann, M.; Bezel, I.; McGuire, J. A.; Piryatinski, A. Single-Exciton Optical Gain in Semiconductor Nanocrystals. Nature 2007, 447, 441-446.
7. Marder, S. R.; Kippelen, B.; Jen, A. K.-Y.; Peyghambarian, N. Design and Synthesis of Chromophores and Polymers for Electro-Optic and Photorefractive Applications. Nature 1997, 388, 845-851.
8. Swager, T. M. The Molecular Wire Approach to Sensory Signal Amplification. Acc. Chem. Res. 1998, 31, 201-207.
9. Wang, L. W.; Zunger, A. High-Energy Excitonic Transitions in Cdse Quantum Dots. J. Phys. Chem. B 1998, 102, 6449-6454.
10. Koch, E. E.; Otto, A. Optical Absorption of Benzene Vapour for Photon Energies from 6 eV to 35 eV. Chem. Phys. Lett. 1972, 12, 476-480.
11. Robin, M. B. Higher Excited States of Polyatomic Molecules; Academic Press: New York and London, 1974, Vol. 1.
12. Slater, J. C.; Shockley, W. Optical Absorption by the Alkali Halides. Phys. Rev. 1936, 50, 705-719.
13. Azumi, T.; Armstrong, A. T.; McGlynn, S. P. Energy of Excimer Luminescence. II. Configuration interaction between Molecular Exciton States and Charge Resonance States. J. Chem. Phys. 1964, 41, 3839-3852.
14. Murrell, J. N.; Tanaka, J. The Theory of the Electronic Spectra of Aromatic Hydrocarbon Dimers. Mol. Phys. 1964, 7, 363-380.
15. Bittner, E. R.; Karabunarliev, S. Energy Relaxation Dynamics and Universal Scaling Laws in Organic Light-Emitting Diodes. Int. J. Quantum Chem. 2003, 95, 521-531.
16. Köhler, A.; dos Santos, D. A.; Beljonne, D.; Shuai, Z.; Brédas, J.-L.; Holmes, A. B.; Kraus, A.; Müllen, K.; Friend, R. H. Charge Separation in Localized and Delocalized Electronic States in Polymeric Semiconductors. Nature 1998, 392, 903-906.
17. Jespersen, K. G.; Beenken, W. J. D.; Zaushitsyn, Y.; Yartsev, A.; Andersson, M.; Pullerits, T.; Sundström, V. The Electronic States of Polyfluorene Copolymers with Alternating Donor-Acceptor Units. J. Chem. Phys. 2004, 121, 12613-12617.
18. Bittner, E. R. Lattice Theory of Ultrafast Excitonic and Charge-Transfer Dynamics in DNA. J. Chem. Phys. 2006, 125, 094909.
19. Knupfer, M.; Schwieger, T.; Pelsert, H.; Fink, J. Mixing of Frenkel and Charge Transfer Excitons in Quasi-One-Dimensional Copper Phthalocyanine Molecular Crystals. Phys. Rev. B 2004, 69, 165210.
20. Lanzani, G.; Frolov, S. V.; Lane, P. A.; Vardeny, Z. V.; Nisoli, M.; De Silvestri, S. Transient Spectroscopy of Frenkel and Charge Transfer Excitons in a-Sexithienyl Films. Phys. Rev. Lett. 1997, 79, 3066-3069.
21. Andrzejak, M.; Petelenz, P.; Slawik, M.; Munn, R. W. Theoretical Calculation of the Electro-Absorption Spectrum of the S-Sexithiophene Single Crystal. J. Chem. Phys. 2002, 117, 1328-1335.
22. Rochefort, A.; Boyer, P.; Nacer, B. Resonant Tunneling Transport in Highly Organized Oligoacene Assemblies. Org. Electron. 2007, 8, 1-7.
23. Bittner, E. R.; Karabunarliev, S.; Ye, A. Photoconductivity and Current Producing States in Molecular Semiconductors. J. Chem. Phys. 2005, 122, 034707.
24. Monshouwer, R.; Abrahamsson, M.; van Mourik, F.; van Grondelle, R. Superradiance and Exciton Delocalization in Bacterial Photosynthetic Light-Harvesting Systems. J. Phys. Chem. B 1997, 101, 7241-7248.
25. Dahlbom, M.; Pullerits, T.; Mukamel, S.; Sundström, V. Exciton Delocalization in the B850 Light-Harvesting Complex: Comparison of Different Measures. J. Phys. Chem. B 2001, 105, 5515-5524.
26. Bakalis, L. D.; Knoester, J. Pump-Probe Spectroscopy and the Exciton Delocalization Length in Molecular Aggregates. J. Phys. Chem. B 1999, 103, 6620-6628.
27. Leng, J. M.; Jeglinski, S.; Wei, X.; Benner, R. E.; Vardeny, Z. V.; Guo, F.; Mazumdar, S. Optical Probes of Excited States in Poly(p-Phenylenevinylene). Phys. Rev. Lett. 1994, 72, 156-159.
28. Brédas, J. L.; Cornil, J.; Heeger, A. J. The Exciton Binding Energy in Luminescent Conjugated Polymers. Adv. Mater. 1996, 8, 447-452.
29. Moses, D.; Wang, J.; Heeger, A. J.; Kirova, N.; Brazovski, S. Singlet Exciton Binding Energy in Poly(Phenylene Vinylene). Proc. Natl. Acad. Sci. 2001, 98, 13496-13500.
30. Arkhipov, V. I.; Bässler, H. Exciton Dissociation and Charge Photogeneration in Pristine and Doped Conjugated Polymers. Phys. Stat. Solidi (a) 2004, 201, 1152-1187.
31. Silva, C.; Russell, D. M.; Dhoot, A. S.; Herz, L. M.; Daniel, C.; Greenham, N. C.; Arias, A. C.; Setayesh, S.; Müllen, K.; Friend, R. H. Exciton and Polaron Dynamics in a Step-Ladder Polymeric Semiconductor The Influence of Interchain Order. J. Phys.: Condens. Matter 2002, 14, 9803-9824.
32. Korovyanko, O. J.; Österbacka, R.; Jiang, X. M.; Vardeny, Z. V.; Janssen, R. A. J. Photoexcitation Dynamics in Regioregular and Regiorandom Polythiophene Films. Phys. Rev. B 2001, 64, 235122.
33. Dicker, G., de Haas, M. P.; Siebbeles, L. D. A.; Warman, J. M. Electrodeless Time-Resolved Microwave Conductivity Study of Charge-Carrier Photogeneration in Regioregolar Poly(3-Hexylthiophene) Thin Films. Phys. Rev. B 2004, 70, 045203.
34. Wang, F.; Dukovic, G.; Brus, L. E.; Heinz, T. F. The Optical Resonances in Carbon Nanotubes Arise from Excitons. Science 2005, 308, 838-841.
35. Scheblykin, I. G.; Yartsev, A.; Pullerits, T.; Gulbinas, V.; Sundström, V. Excited State and Charge Photogeneration Dynamics in Conjugated Polymers. J. Phys. Chem. B 2007, 111, 6303-6321.
36. Ma, Y.-Z.; Valkunas, L.; Bachilo, S. M.; Fleming, G. R. Exciton Binding Energy in Semiconducting Single-Walled Carbon Nanotubes. J. Phys. Chem. B 2005, 109, 15671-15674.
37. Zhao, H.; Mazumdar, S. Electron-Electron Interaction Effects on the Optical Excitations of Semiconducting Single-Walled Carbon Nanotubes. Phys. Rev. Lett. 2004, 93, 157402.
38. Spataru, C. D.; Ismail-Beigi, S.; Benedict, L. X.; Louie, S. G. Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes. Phys. Rev. Lett. 2004, 92, 77402.
39. Knox, R. S., Introduction to Exciton Physics. In Collective Excitations in Solids; Bartolo, B. D., Ed.; Plenum Press: New York and London, 1981; pp 183-245.
40. Hoffmann, R. How Chemistry Meets Physics in the Solid State. Angew. Chem., Int. Ed. Engl. 1987, 26, 846-878.
41. Basu, P. K., Theory of the Optical Processes in Semiconductors: Bulk and Microstructures; Oxford University Press: New York, 1997.
42. Kuper, C. G.; Whitfield, G. D. Polarons and Excitons - Scottish Universities' Summer School; Plenum Press: New York; 1962.
43. Nelson, J. The Physics of Solar Cells; Imperial College Press: London, 2003.
44. McRae, E. G.; Kasha, M. The Molecular Exciton Model. Physical Processes in Radiation Biology; Academic Press: New York, 1964; pp 23-42..
45. Scholes, G. D.; Ghiggino, K. P. Electronic Interactions and Interchromophore Energy Transfer. J. Phys. Chem. 1994, 98, 4580-4590.
46. Dexter, D. L. A Theory of Sensitized Luminescence in Solids. J. Chem. Phys. 1953, 21, 836-850.
47. Fidder, H.; Knoester, J.; Wiersma, D. A. Optical Properties of Disorder Molecular Aggregates: A Numerical Study. J. Chem. Phys. 1991, 95, 7880-7890.
48. Chernyak, V.; Mukamel, S. Collective Coordinates for Nuclear Spectral Densities in Energy Transfer and Femtosecond Spectroscopy of Molecular Aggregates. J. Chem. Phys. 1996, 105, 4565-4583.
49. Freiberg, A.; Rätsep, M.; Timpmann, K.; Trinkunas, G.; Woodbury, N. Self-Trapped Excitons in LH2 Antenna Complexes between 5 K and Ambient Temperature. J. Phys. Chem. B 2003, 107, 11510-11519.
50. Tretiak, S.; Kilina, S.; Piryatinski, A.; Saxena, A.; Martin, A. L.; Bishop, A. R. Excitons and Peierls Distortion in Conjugated Carbon Nanotubes. Nano Lett. 2007, 7, 86-92.
51. Dahlbom, M.; Beenken, W.; Sundström, V.; Pullerits, T. Collective Excitation Dynamics and Polaron Formation in Molecular Aggregates. Chem. Phys. Lett. 2002, 364, 556-561.
52. Yencha, A. J.; Hall, R. I.; Avaldi, L.; Dawber, G.; McConkey, A. G.; MacDonald, M. A.; King, G. C. Threshold Photoelectron Spectroscopy of Benzene up to 26.5 eV. Can. J. Chem. 2004, 82, 1061-1066.
53. Craig, D. P.; Walmsley, S. H. Excitons in Molecular Crystals; Theory and Applications; Benjamin: New York 1968.
54. Löwdin, P.-O. Quantum Theory of Nonmetallic Crystals. J. Appl. Phys. 1962, 33, 251-280.
55. Coulson, C. A. Valence; Clarendon Press: Oxford, 1952.
56. Cooper, D. L.; Gerratt, J.; Raimondi, M. Applications of Spin-Coupled Valence Bond Theory. Chem. Rev. 1991, 91, 929-964.
57. Löwdin, P.-O. On the Historical Development of the Valence Bond Method and the Non-Orthogonality Problem. J. Mol. Struct. (Theochem) 1991, 229, 1-14.
58. Chandross, M.; Shimoi, Y.; Mazumdar, S. Diagrammatic Exciton-Basis Valence-Bond Theory of Linear Polyenes. Phys. Rev. B 1999, 59, 4822-4838.
59. Blinov, L. M.; Palto, S. P.; Ruani, G.; Taliani, C.; Tevosov, A. A.; Yudin, S. G.; Zamboni, R. Location of Charge Transfer States in α-Sexithienyl Determined by the Electroabsorption Technique. Chem. Phys. Lett. 1995, 232, 401-406.
60. Petelenz, P. Charge-Transfer Interactions - Their Manifestations in Electroabsorption Spectra. J. Lumin. 2004, 110, 325-331.
61. Berry, R. S.; Jortner, J.; Mackie, J. C.; Pysh, E. S.; Rice, S. A. Search for a Charge-Transfer State in Crystalline Anthracene. J. Chem. Phys. 1965, 42, 1535-1540.
62. Najafov, H.; Biaggio, I.; Podzorov, V.; Calhoun, M. F.; Gershenson, M. E. Primary Photoexcitations and the Origin of the Photocurrent in Rubrene Single Crystals. Phys. Rev. Lett. 2006, 96, 056604.
63. Bounds, P. J.; Petelenz, P.; Siebrand, W. Charge-Transfer Excitons in Anthracene Crystals. A Theoretical Investigation of Their Optical Absorption and Thermal Dissociation. Chem. Phys. 1981, 63, 303-320.
64. Choi, S.-I.; Jortner, J.; Rice, S. A.; Silbey, R. Charge-Transfer Exciton States in Aromatic Molecular Crystals. J. Chem. Phys. 1964, 41, 3294-3306.
65. Ohno, K Some Remarks on the Pariser-Parr-Pople Method. Theor. Chim. Acta 1964, 2, 219-227.
66. Mataga, N. Electronic Structure and Spectra of S-Tetrazine. Bull. Chem. Soc. Jpn. 1958, 31, 453-458.
67. Mulliken, R. S. Molecular Compounds and Their Spectra. II. J. Am. Chem. Soc. 1952, 74, 811-824.
68. Chandross, M.; Mazumdar, S.; Jeglinski, S.; Wei, X.; Vardeny, Z. V.; Kwock, E. W.; Miller, T. M. Excitons in Poly(Para-Phenylenevinylene). Phys. Rev. B 1994, 50, R14702-14705.
69. Brédas, J. L.; Calbert, J. P.; da Silva, D. A.; Cornil, J. Organic Semiconductors: A Theoretical Characterization of the Basic Parameters Governing Charge Transport. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 5804-5809.
70. Fanceschetti, A.; Zunger, A. Direct Pseudopotential Calculation of Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots. Phys. Rev. Lett. 1997, 78, 915-918.
71. Wang, Z.; Zhao, H.; Mazumdar, S. Quantitative Calculations of the Excitonic Energy Spectra of Semiconducting Single-Walled Carbon Nanotubes within a Pi-Electron Model. Phys. Rev. B 2006, 74, 195406.
72. -: A Note on One-Electron and Two-Electron Transfer Resonances. J. Phys. Chem. 1992, 96, 7616-7619.
73. Bachler, V.; Schaffner, K. The Photochemistry of 1,3-Butadiene Rationalized by Means of Theoretical Resonance Structures and Their Weights. Chem. Eur. J. 2000, 6, 959-970.
74. Scholes, G. D.; Harcourt, R. D.; Ghiggino, K. P. Rate Expressions for Excitation Transfer: III, an Ab Initio Study of Electronic Factors in Excitation Transfer and Exciton Resonance Interactions. J. Chem. Phys. 1995, 102, 9574-9581.
75. Bir, G. L.; Pikus, G. E. Symmetry and Strain-induced Effects in Semiconductors; Wiley: New York, 1975.
76. Efros, A. L.; Rosen, M.; Kuno, M.; Nirmal, M.; Norris, D. J.; Bawendi, M. G. Band-Edge Exciton in Quantum Dots of Semiconductors with a Degenerate Valence Band: Dark and Bright Exciton States. Phys. Rev. B 1996, 54, 4843-4856.
77. Scholes, G. D.; Kim, J.; Wong, C. Y. Exciton Spin Relaxation in Quantum Dots Measured Using Ultrafast Transient Polarization Grating Spectroscopy. Phys. Rev. B 2006, 73, 195325.
78. Barford, W. Theory of Singlet Exciton Yleld in Light-Emitting Polymers. Phys. Rev. B 2004, 70, 205204.
79. Klevens, H. B.; Platt, J. R. Spectral Resemblances of Cata-Condensed Hydrocarbons. J. Chem. Phys. 1949, 17, 470-481.
80. Platt, J. R. Classification of Spectra of Cata-Condensed Hydrocarbons. J. Chem. Phys. 1949, 77, 484-495.
81. Clar, E.; Zander, M. Aromatische Kohlenwasserstoffe, LXXII. Chem. Ber. 1956, 89, 749-762.
82. McGlynn, S. P.; Azumi, T.; Kinoshita, M. Molecular Spectroscopy of the Triplet State; Prentice-Hall: Englewood Cliffs, NJ, 1969.
83. Harcourt, R. D.; Scholes, G. D.; Ghiggino, K. P. Rate Expressions for Excitation Transfer: II. Electronic Considerations of Direct and through-Configuration Exciton Resonance Interactions. J. Chem. Phys. 1994, 101, 10521-10525.
84. Mortimer, I. B.; Nicholas, R. J. Role of Bright and Dark Excitons in the Temperature-Dependent Photoluminscence of Carbon Nanotubes. Phys. Rev. Lett. 2007, 98, 027404.
85. Perebeinos, V.; Tersoff, J.; Avouris, P. Radiative Lifetime of Excitons in Carbon Nanotubes. Nano Lett. 2005, 5, 2495-2499.
86. Scholes, G. D.; Tretiak, S.; McDonald, T. J.; Metzger, W. K.; Engtrakul, C.; Rumbles, G.; Heben, M. J. Low-Lying Exciton States Determine the Photophysics of Semiconducting Single Wall Carbon Nanotubes. J. Phys. Chem. C 2007, 111, 11139-11149.
87. Miller, P. F.; deSouza, M. M.; Moratti, S. C.; Holmes, A. B.; Samuel, I. D. W.; Rumbles, G. The Equilibrium of Intrachain and Interchain Excitations in Aggregates of a Cyano-Substituted Phenylene Vinylene Polymer. Polym. Int. 2006, 55, 784-792.
88. Kiowski, O.; Arnold, K.; Lebedkin, S.; Hennrich, F.; Kappes, M. M. Direct Observation of Deep Excitonic States in the Photoluminescence Spectra of Single-Walled Carbon Nanotubes. Phys. Rev. Lett. 2007, 99, 237402.
89. Cogdell, R. J.; Gall, A.; Köhler, J. The Architecture and Function of the Light-Harvesting Apparatus of Purple Bacteria: From Single Molecules to in Vivo Membranes. Q. Rev. Biophys. 2006, 39, 227-324.
90. Scholes, G. D.; Curutchet, C.; Mennucci, B.; Cammi, R.; Tomasi, J. How Solvent Controls Electronic Energy Transfer and Light Harvesting. J. Phys. Chem. B 2007, 117, 6978-6982.
91. Wang, L.-W.; Zunger, A. Dielectric Constants of Silicon Quantum Dots. Phys. Rev. Lett. 1994, 73, 1039-1042.
92. Pope, M.; Swenberg, C. E. Electronic Processes in Organic Solids. Annu. Rev. Phys. Chem. 1984, 35, 613-655.
93. Chen, T.-A.; Wu, X.; Rieke, R. D. Regiocontrolled Synthesis of Poly(3-Alkylthiophenes) Mediated by Rieke Zinc: Their Characterization and Solid-State Properties. J. Am. Chem. Soc. 1995, 117, 233-244.
94. Österbacka, R.; An, C. P.; Jiang, X. M.; Vardeny, Z. V. Two-Dimensional Electronic Excitations in Self-Assembled Conjugated Polymer Nanocrystals. Science 2000, 287, 839-842.
95. Wang, X.; Dykstra, T. E.; Scholes, G. D. Photon-Echo Studies of Collective Absorption and Dynamic Localization of Excitation in Conjugated Polymers and Oligomers. Phys. Rev. B 2005, 71, 45203.
96. Yaliraki, S. N.; Silbey, R. J. Conformational Disorder of Conjugated Polymers: Implications for Optical Properties. J. Chem. Phys. 1996, 104, 1245-1253.
97. Kohler, B. E.; Samuel, I. D. W. Experimental Determination of Conjugation Lengths in Long Polyene Chains. J. Chem. Phys. 1995, 103, 6248-6252.
98. Bässler, H.; Schweitzer, B. Site-Selective Fluorescence Spectroscopy of Conjugated Polymers and Oligomers. Acc. Chem. Res. 1999, 32, 173-182.
99. Spataru, C. D.; Ismail-Beigi, S.; Capaz, R. B.; Louie, S. G. Theory and Ab Initio Calculation of the Radiative Lifetime of Excitons in Semiconducting Carbon Nanotubes. Phys. Rev. Lett. 2005, 95, 247402.
100. Bednarz, M.; Malyshev, V. A.; Knoester, J. Temperature Dependent Fluorescence in Disordered Frenkel Chains: Interplay of Equilibrium and Local Band-Edge Level Structure. Phys. Rev. Lett. 2003, 91, 217401.
101. Wang, L. W.; Califano, M.; Zunger, A.; Franceschetti, A. Pseudopotential Theory of Auger Processes in Cdse Quantum Dots. Phys. Rev. Lett. 2003, 97, 056404.
102. Klimov, V. I. Spectral and Dynamical Properties of Multilexcitons in Semiconductor Nanocrystals. Annu. Rev. Phys. Chem. 2007, 58, 635-673.
103. Bittner, E. R.; Ramon, J. G. S.; Karabunarliev, S. Exciton Dissociation Dynamics in Model Donor-Acceptor Polymer Heterojunctions. I. Energetics and Spectra. J. Chem. Phys. 2005, 122, 214719.
104. Morteani, A. C.; Dhoot, A. S.; Kim, J.-S.; Silva, C.; Greenham, N. C.; Murphy, C.; Moons, E.; Ciná, S.; Burroughs, J. H.; Friend, R. H. Barrier-Free Electron-Hole Capture in Polymer Blend Heterojunction Light-Emitting Diodes. Adv. Mater. 2003, 15, 1708-1712.
105. Sariciftci, N. S.; Smilowitz, L.; Heeger, A. J.; Wudl, F. Photoinduced Electron Transfer from a Conducting Polymer to Buckminsterfullerene. Science 1992, 258, 1474-1476.
106. Tamura, H.; Bittner, E. R.; Burghardt, I. Exciton Dissociation at Donor-Acceptor Polymer Heterojunctions: Quantum Nonadiabatic Dynamics and Effective-Mode Analysis. J. Chem. Phys. 2007, 126, 021103.
107. Krueger, B. P.; Scholes, G. D.; Fleming, G. R. Calculation of Couplings and Energy Transfer Pathways between the Pigments of Lh2 by the Ab Initio Transition Density Cube Method. J. Phys. Chem. B 1998, 102, 5378-5386.
108. Scholes, G. D. Long-Range Resonance Energy Transfer in Molecular Systems. Annu. Rev. Phys. Chem. 2003, 54, 57-87.
109. Wong, K. F.; Bagchi, B.; Rossky, P. J. Distance and Orientation Dependence of Excitation Transfer Rates in Conjugated Systems: Beyond the Forster Theory. J. Phys. Chem. A 2004, 108, 5752-5763.
110. Beljonne, D.; Pourtois, G.; Silva, C.; Hennebicq, E.; Herz, L. M.; Friend, R. H.; Scholes, G. D.; Setayesh, S.; Müllen, K.; Brédas, J. L. Interchain Vs. Intrachain Energy Transfer in Acceptor-Capped Conjugated Polymers. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 10982-10987.
111. Beenken, W. J. D.; Pullerits, T. Excitonic Coupling in Polythiophenes: Comparison of Different Calculation Methods. J. Chem. Phys. 2004, 120, 2490-2495.
112. Newton, M. D. Quantum Chemical Probes of Electron-Transfer Kinetics: The Nature of Donor-Acceptor Interactions. Chem. Rev. 1991, 97, 767-792.
113. Coropceanu, V.; Comil, J.; da Silva, D. A.; Olivier, Y.; Silbey, R.; Brédas, J. L. Charge Transport in Organic Semiconductors. Chem. Rev. 2007, 107, 926-952.
114. McWeeny, R. Methods of Molecular Quantum Mechanics, 2nd ed.; Academic Press: London, 1992.
115. Ekimov, A. I.; Hache, F.; Schanne-Klein, M. C.; Ricard, D.; Flytzanis, C.; Kudryavtsev, I. A.; Yazeva, T. V.; Rodina, A. V.; Efros, A. L. Absorption and Intensity-Dependent Photoluminescence Measurement on CdSe Quantum Dots: Assignment of the First Electronic Transitions. J. Opt. Soc. Am. B 1993, 10, 100-107.
116. Banin, U.; Millo, O. Tunneling and Optical Spectroscopy of Semiconductor Nanocrystals. Annu. Rev. Phys. Chem. 2003, 54, 465-492.
117. Bachilo, S. M.; Strano, M. S.; Kittrell, C.; Hauge, R. H.; Smalley, R. E.; Weisman, R. B. Structure-Assigned Optical Spectra of Single-Walled Carbon Nanotubes. Science 2002, 298, 2361-2366.
118. Hinchliffe, A. Ab Initio Determination of Molecular Properties; Adam Hilger: Bristol, 1987.
119. Andrzejak, M.; Petelenz, P. Polarization Energy Calculations of Charge Transfer States in the a-Sexithiophene Crystal. Synth. Met. 2000, 109, 97-100.
120. Suppan, P. Solvatochromic Shifts: The Influence of the Medium an the Energy of Electronic States. J. Photochem. Photobiol. A: Chem. 1990, 50, 293-330.
121. Scholes, G. D.; Harcourt, R. D.; Fleming, G. R. Electronic Interactions in Photosynthetic Light-Harvesting Complexes: The Role of Carotenoids. J. Phys. Chem. B 1997, 101, 7302-7312.
122. Scholes, G. D.; Harcourt, R. D. Configuration Interaction and the Theory of Columbic Interactions in Energy Transfer and Molecular Exciton Interactions. J. Chem. Phys. 1996, 104, 5054-5061.
123. Igumenshchev, K. I.; Tretiak, S.; Chernyak, V. Y. Excitonic Effects in a Time-Dependent Density Functional Theory. J. Chem. Phys. 2007, 127, 114902.
124. Meier, T.; Zhao, Y.; Chernyak, V. Y.; Mukamel, S. Polarons, Localization, and Excitonic Coherence in Superradiance of Biological Antenna Complexes. J. Chem. Phys. 1997, 107, 3876-3893.
125. Tretiak, S.; Chernyak, V.; Mukamel, S. Two-Dimensional Real-Space Analysis of Optical Excitations in Acceptor-Substituted Carotenoids. J. Am. Chem. Soc. 1997, 119, 11408-11419.
126. Hennebicq, E.; Deleener, C.; Brédas, J. L.; Scholes, G. D.; Beljonne, D. Chromophores in Phenylenevinylene-Based Conjugated Polymers: Role of Conformational Kinks and Chemical Defects. J. Chem. Phys. 2006, 125, 054901.
127. Perebeinos, V.; Tersoff, J.; Avouris, P. Scaling of Excitons in Carbon Nanotubes. Phys. Rev. Lett. 2004, 92, 257402.
128. Cohen, M. L. The Theory of Real Materials. Annu. Rev. Mater. Sci. 2000, 30, 1-26.
129. Rohlfing, M.; Louie, S. G. Electron-Hole Excitations and Optical Spectra from First Principles. Phys. Rev. B 2000, 62, 4927-4944.
130. Schatz, G. C. Using Theory and Computation to Model Nanoscale Properties. Proc. Natl. Acad. Sci. U.S.A. 2001, 104, 6885-6892.
131. Brédas, J.-L.; Cornil, 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.
132. Franceschetti, A.; Fu, H.; Wang, L. W.; Zunger, A. Many-Body Pseudopotential Theory of Excitons in Inp and Cdse Quantum Dots. Phys. Rev. B 1999, 60, 1819-1829.
133. Zhao, H.; Mazumdar, S.; Sheng, C. X.; Tong, M.; Vardeny, Z. V. Photophysics of Excitons in Quasi-One-Dimensional Organic Semiconductors: Single-Walled Carbon Nanotubes and Pi-Conjugated Polymers. Phys. Rev. B 2006, 73, 075403.
134. Abolfath, R. M.; HawrylaK P. Real Space Hartree-Fock Configuration Interaction Method for Complex Lateral Quantum Dot Molecules. J. Chem. Phys. 2006, 125, 034707.
135. McWeeny, R. On the Nature of the Oxygen Double Bond. J. Mol. Struct. (Theochem) 1991, 229, 29-38.
136. Mukamel, S. Principles of Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
137. 2. Can. J. Chem. 1978, 56, 1093-1101.