First-principles computational modeling of fluorescence resonance energy transfer in co-sensitized dye solar cells

Journal of Physical Chemistry Letters

Volumn 3, Issue 16, 2012, Pages 2146-2153

  Pastore, Mariachiara ^a   Angelis, Filippo De ^a  

^a CNR   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CO-SENSITIZATION; COMPUTATIONAL MODELING; DYE SOLAR CELLS; DYE-SENSITIZED SOLAR CELL; FLUORESCENCE RESONANCE ENERGY TRANSFER; GEOMETRICAL PARAMETERS; PHOTOPHYSICAL CHARACTERIZATION; RESONANCE ENERGY TRANSFER; SENSITIZING DYE; SPECTRAL SHIFT; TIO;

ENERGY TRANSFER; FLUORESCENCE; TITANIUM DIOXIDE;

SOLAR CELLS;

EID: 84865097917     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300839e     Document Type: Article

References (72)

1. 2 Films Nature 1991, 353, 737-740
2. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Grätzel, M. Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers J. Am. Chem. Soc. 2005, 127, 16835-16847
3. Grätzel, M. Recent Advances in Sensitized Mesoscopic Solar Cells Acc. Chem. Res. 2009, 42, 1788-1798
4. Boschloo, G.; Hagfeldt, A. Characteristics of the Iodide/Triiodide Redox Mediator in Dye-Sensitized Solar Cells Acc. Chem. Res. 2009, 42, 1819-1826
5. Grätzel, M. Conversion of Sunlight to Electric Power by Nanocrystalline Dye-Sensitized Solar Cells J. Photochem. Photobiol., A 2004, 164, 3-14
6. Bai, Y.; Zhang, J.; Zhou, D.; Wang, Y.; Zhang, M.; Wang, P. Engineering Organic Sensitizers for Iodine-Free Dye-Sensitized Solar Cells: Red-Shifted Current Response Concomitant with Attenuated Charge Recombination J. Am. Chem. Soc. 2011, 133, 11442-11445
7. Zhang, M.; Liu, J.; Wang, Y.; Zhou, D.; Wang, P. Redox Couple Related Influences of p-Conjugation Extension in Organic Dye-Sensitized Mesoscopic Solar Cells Chem. Sci. 2011, 2, 1401-1406
8. Ito, S.; Miura, H.; Uchida, S.; Takata, M.; Sumioka, K.; Liska, P.; Comte, P.; Pechy, P.; Grätzel, M. High-Conversion-Efficiency Organic Dye-Sensitized Solar Cells with a Novel Indoline Dye Chem. Commun. 2008, 5194-5196
9. Zeng, W.; Cao, Y.; Bai, Y.; Wang, Y.; Shi, Y.; Zhang, M.; Wang, F.; Pan, C.; Wang, P. Efficient Dye-Sensitized Solar Cells with an Organic Photosensitizer Featuring Orderly Conjugated Ethylenedioxythiophene and Dithienosilole Blocks Chem. Mater. 2010, 22, 1915-1925
10. Daeneke, T.; Kwon, T.-H.; Holmes, A. B.; Duffy, N. W.; Bach, U.; Spiccia, L. High-Efficiency Dye-Sensitized Solar Cells with Ferrocene-based electrolytes Nat. Chem. 2011, 3, 213-217
11. Feldt, S. M.; Gibson, E. A.; Gabrielsson, E.; Sun, L.; Boschloo, G.; Hagfeldt, A. Design of Organic Dyes and Cobalt Polypyridine Redox Mediators for High-Efficiency Dye-Sensitized Solar Cells J. Am. Chem. Soc. 2010, 132, 16714-16724
12. Feldt, S. M.; Cappel, U. B.; Johansson, E. M. J.; Boschloo, G.; Hagfeldt, A. Characterization of Surface Passivation by Poly(methylsiloxane) for Dye-Sensitized Solar Cells Employing the Ferrocene Redox Couple J. Phys. Chem. C 2010, 114, 10551-10558
13. Cameron, P. J.; Peter, L. M.; Zakeeruddin, S. M.; Grätzel, M. Electrochemical Studies of the Co(III)/Co(II)(dbbip)2 Redox Couple as a Mediator for Dye-Sensitized Nanocrystalline Solar Cells Coord. Chem. Rev. 2004, 248, 1447-1453
14. Yella, A.; Lee, H.-W.; Tsao, H. N.; Yi, C.; Chandiran, A. K.; Nazeeruddin, M. K.; Diau, E. W.-G.; Yeh, C.-Y.; Grätzel, M. Porphyrin-Sensitized Solar Cells with Cobalt (II/III)-Based Redox Electrolyte Exceed 12% Efficiency Science 2011, 4, 629-634
15. Clifford, J. N.; Forneli, A.; Chen, H.; Torres, T.; Tan, S.; Palomares, E. Co-Sensitized DSCs: Dye Selection Criteria for Optimized Device Voc and Efficiency J. Mater. Chem. 2011, 21, 1693-1696
16. 2 Films with Cyanine and Merocyanine Organic Dyes Sol. Energy Mater. Sol. Cells 2003, 80, 47-71
17. Martínez-Díaz, M. V.; de la Torre; Torres, T. Lighting Porphyrins and Phthalocyanines for Molecular Photovoltaics Chem Commun. 2010, 46, 7090-7108
18. 2 Electrodes with Plural Organic Dyes New. J. Chem. 2005, 29, 773-776
19. 2 Films by Organic Sensitizers Chem. Commun. 2007, 4680-4682
20. Lan, C.-M.; Wu, H.-P.; Pan, T.-Y.; Chang, C.-W.; Chao, W.-S.; Chen, C.-T.; Wang, C.-L.; Lin, C.-Y.; Diau, E. W.-G. Enhanced Photovoltaic Performance with Co-Sensitization of Porphyrin and an Organic Dye in Dye-Sensitized Solar Cells Energy Environ. Sci. 2012, 5, 6460-6464
21. Yum, J.-H.; Baranoff, E.; Wenger, S.; Nazeeruddin, M. K.; Grätzel, M. Panchromatic Engineering for Dye-Sensitized Solar Cells Energy Environ. Sci. 2011, 4, 842-857
22. Brown, M. D.; Parkinson, P.; Torres, T.; Miura, H.; Herz, L. M.; Snaith, H. J. Surface Energy Relay Between Cosensitized Molecules in Solid-State Dye-Sensitized Solar Cells J. Phys. Chem. C 2011, 115, 23204-23208
23. Siegers, C.; Würfel, U.; Zistler, M.; Gores, H.; Hohl-Ebinger, J.; Hinsch, A.; Haag, R. Overcoming Kinetic Limitations of Electron Injection in the Dye Solar Cell via Coadsorption and FRET Chem. Phys. Chem. 2008, 9, 793-798
24. 2 Films J. Am. Chem. Soc. 2004, 126, 5670-5671
25. 2 Electrode J. Phys. Chem. C 2011, 115, 7747-7754
26. Ogura, R. Y.; Nakane, S.; Morooka, M.; Orihashi, M.; Suzuki, Y.; Noda, K. High-Performance Dye-Sensitized Solar Cell with a Multiple Dye System Appl. Phys. Lett. 2009, 94, 073308
27. Macor, L.; Fungo, F.; Tempesti, T.; Durantini, E. N.; Otero, L.; Barea, E. M.; Fabregat-Santiago, F.; Bisquert, J. Near-IR Sensitization of Wide Band Gap Oxide Semiconductor by Axially Anchored Si-Naphthalocyanines Energy Environ. Sci. 2009, 2, 529-534
28. Ono, T.; Yamaguchi, T.; Arakawa, H. Study on Dye-Sensitized Solar Cell Using Novel Infrared Dye Sol. Energy Mater. Sol. Cells 2009, 93, 831-835
29. Hardin, B. E.; Sellinger, A.; Moehl, T.; Humphry-Baker, R.; Moser, J.-E.; Wang, P.; Zakeeruddin, S. M.; Grätzel, M.; McGehee, M. D. Energy and Hole Transfer between Dyes Attached to Titania in Cosensitized Dye-Sensitized Solar Cells J. Am. Chem. Soc. 2011, 133, 10662-10667
30. Warnan, J.; Pellegrin, Y.; Blart, E.; Odobel, F. Supramolecular Light Harvesting Antennas to Enhance Absorption Cross-Section in Dye-Sensitized Solar Cells Chem Commun 2012, 48, 675-677
31. Cheon, J. H.; Ah Kim, S.; Ahn, K.-S.; Kang, M.-S.; Kim, J. H. Enhanced Light-Harvesting Efficiency by Förster Resonance Energy Transfer in Quasi-Solid State DSSC Using Organic Blue Dye Electrochim. Acta 2012, 68, 240-245
32. Siegers, C.; Hohl-Ebinger, J.; Zimmermann, B.; Würfel, U.; Mülhaupt, R.; Hinsch, A.; Haag, R. A Dyadic Sensitizer for Dye Solar Cells with High Energy-Transfer Efficiency in the Device Chem. Phys. Chem. 2007, 8, 1548-1556
33. Hardin, B. E.; Hoke, E. T.; Armstrong, P. B.; Yum, J.-H.; Comte, P.; Torres, T.; Fréchet, J. M. J.; Nazeeruddin, M. K.; Grätzel, M.; McGehee, M. D. Increased Light Harvesting in Dye-Sensitized Solar Cells with Energy Relay Dyes Nat. Photonics 2009, 3, 406-411
34. Hardin, B. E.; Yum, J.-H.; Hoke, E. T.; Jun, Y. C.; Péchy, P.; Torres, T.; Brongersma, M. L.; Nazeeruddin, M. K.; Grätzel, M.; McGehee, M. D. High Excitation Transfer Efficiency from Energy Relay Dyes in Dye-Sensitized Solar Cells Nano Lett. 2010, 10, 3077-3083
35. Yum, J.-H.; Hardin, B. E.; Moon, S.-J.; Baranoff, E.; Nüesch, F.; McGehee, M. D.; Grätzel, M.; Nazeeruddin, M. K. Panchromatic Response in Solid-State Dye-Sensitized Solar Cells Containing Phosphorescent Energy Relay Dyes Angew. Chem., Int. Ed. 2009, 48, 9277-9280
36. Yum, J.-H.; Hardin, B. E.; Hoke, E. T.; Baranoff, E.; Zakeeruddin, S. M.; Nazeeruddin, M. K.; Torres, T.; McGehee, M. D.; Grätzel, M. Incorporating Multiple Energy Relay Dyes in Liquid Dye- Sensitized Solar Cells Chem. Phys. Chem. 2011, 12, 657-661
37. Föster, T. 10th Spiers Memorial Lecture. Transfer Mechanisms of Electronic Excitation Discuss. Faraday Soc. 1959, 27, 7-17
38. Hoke, E. T.; Hardin, B. E.; McGehee, M. D. Modeling the Efficiency of Förster Resonant Energy Transfer from Energy Relay Dyes in Dye-Sensitized Solar Cells Opt. Express 2010, 18, 3893-3904
39. Mǎrtensson, J. Calculation of the Förster Orientation Factor for Donor-Acceptor Systems with One Chromophore of Threefold or Higher Symmetry: Zinc Porphyrin Chem. Phys. Lett. 1994, 229, 449-456
40. Blumen, A.; Klafter, J.; Zumofen, G. Influence of Restricted Geometries on the Direct Energy Transfer J. Chem. Phys. 1986, 84, 1397-1401
41. Drake, J.; Klafter, J.; Levitz, P. Chemical and Biological Microstructures as Probed by Dynamic Processes Science 1991, 251, 1574-1579
42. Calzaferri, G.; Lutkouskaya, K. Mimicking the Antenna System of Green Plants Photochem. Photobiol. Sci. 2008, 7, 879-910
43. Iozzi, M. F.; Mennucci, B.; Tomasi, J.; Cammi, R. Excitation Energy Transfer (EET) Between Molecules in Condensed Matter: A Novel Application of the Polarizable Continuum Model (PCM) J. Chem. Phys. 2004, 120, 7029
44. Speelman, A. L.; Muñoz-Losa, A.; Hinkle, K. L.; VanBeek, D. B.; Mennucci, B.; Kruege, B. P. Using Molecular Dynamics and Quantum Mechanics Calculations To Model Fluorescence Observables J. Phys. Chem. A 2011, 115, 3997-4008
45. Shankar, K.; Feng, X.; Grimes, C. A. Enhanced Harvesting of Red Photons in Nanowire Solar Cells: Evidence of Resonance Energy Transfer ACS Nano 2009, 3, 788-794
46. Kimura, M.; Nomoto, H.; Masaki, N.; Mori, S. Dye Molecules for Simple Co-Sensitization Process: Fabrication of Mixed-Dye-Sensitized Solar Cells Angew. Chem., Int. Ed. 2012, 51, 17
47. Lee, K.; Park, S. W.; Ko, M. J.; Kim, K.; Park, N.-G. Selective Positioning of Organic Dyes in a Mesoporous Inorganic Oxide Film Nat. Mater. 2009, 8, 665-671
48. 2 Films Utilizing Al2O3 Layers in Dye-Sensitized Solar Cells Angew. Chem. 2008, 120, 8383-8387
49. Pastore, M.; Mosconi, E.; De Angelis, F.; Grätzel, M. A Computational Investigation of Organic Dyes for Dye-Sensitized Solar Cells: Benchmark, Strategies, and Open Issues J. Phys. Chem. C 2010, 114, 7205-7212
50. Pastore, M.; Fantacci, S.; De Angelis, F. Ab Initio Determination of Ground and Excited State Oxidation Potentials of Organic Chromophores for Dye-Sensitized Solar Cells J. Phys. Chem. C 2010, 114, 22742-22750
51. Pastore, M.; Mosconi, E.; Fantacci, S.; De Angelis, F. Computational Investigations on Organic Sensitizers for Dye-Sensitized Solar Cells Curr. Org. Synth. 2012, 9, 215-232
52. Fantacci, S.; De Angelis, F.; Selloni, A. Absorption Spectrum and Solvatochromism of the [Ru(4,4-COOH-2,2-bpy)2(NCS)2] Molecular Dye by Time Dependent Density Functional Theory J. Am. Chem. Soc. 2003, 125, 4381-4387
53. 2 Heterointerfaces J. Phys. Chem. Lett. 2011, 2, 1261-1267
54. 2 Surfaces Sensitized by Organic Dyes With Different Anchoring Groups: Adsorption Modes, Electronic Structure and Implication for Electron Injection/Recombination Phys. Chem. Chem. Phys. 2012, 14, 920-928
55. Pastore, M.; Mosconi, E.; De Angelis, F. Computational Investigation of Dye-Iodine Interactions in Organic Dye-Sensitized Solar Cells J. Phys. Chem. C 2012, 116, 5965-5973
56. 2 in Dye-Sensitized Solar Cells Models: An Ab Initio Investigation ACS Nano 2010, 4, 556-562
57. 2 in Dye-Sensitized Solar Cell Models J. Phys. Chem. C 2011, 115, 8825-8831
58. De Angelis, F. Direct vs. Indirect Injection Mechanisms in Perylene Dye-Sensitized Solar Cells: A DFT/TDDFT Investigation Chem. Phys. Lett. 2010, 493, 323-327
59. Labat, F.; Adamo, C. Bi-isonicotinic Acid on Anatase (101): Insights from Theory J. Phys. Chem. C 2007, 111, 15034-15042
60. Li, X.; Wang, H.; Wu, H. Phthalocyanines and Their Analogs Applied in Dye-Sensitized Solar Cell. In Functional Phthalocyanine Molecular Materials; Springer: Berlin, 2010; Vol. 135, pp 229-273.
61. Cao, Y.; Bai, Y.; Yu, Q.; Cheng, Y.; Liu, S.; Shi, D.; Gao, F.; Wang, P. Dye-Sensitized Solar Cells with a High Absorptivity Ruthenium Sensitizer Featuring a 2-(Hexylthio)thiophene Conjugated Bipyridine J. Phys. Chem. C 2009, 113, 6290-62-97
62. Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465
63. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
64. 2 Anatase (101) and (001) Surfaces Phy. Rev. Lett. 1998, 81, 2954-2957
65. 2 Clusters and Nanocrystals Int. J. Quantum Chem. 2006, 106, 3214-3234
66. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
67. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behaviour Phys. Rev. A 1988, 38, 3098-3100
68. Perdew, J. P. Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
69. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372-1377
70. Cossi, M.; Barone, V. Time-Dependent Density Functional Theory for Molecules in Liquid Solutions J. Chem. Phys. 2001, 115, 4708-4717
71. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Structures, and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model J. Comput. Chem. 2003, 24, 669-681
72. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A., Gaussian 09, revision A.1; Gaussian, Inc.: Wallingford, CT, 2009.