Aggregation of organic dyes on TiO2 in dye-sensitized solar cells models: An Ab initio investigation

ACS Nano

Volumn 4, Issue 1, 2010, Pages 556-562

  Pastore, Mariachiara ^a,b   De Angelis, Filippo ^a  

^a UNIVERSITY OF PERUGIA   (Italy)

^b UNIVERSITY OF SALENTO   (Italy)

Author keywords

Aggregation; D102; D149; DSSCs; Organic dyes; TiO2j

Indexed keywords

A-DENSITY; AB INITIO; AB INITIO INVESTIGATION; ABSORPTION BAND; AGGREGATION BEHAVIOR; AGGREGATION PATTERNS; DYE-SENSITIZED SOLAR CELL; EXPERIMENTAL EVIDENCE; MOLECULAR ENGINEERING; OPTICAL RESPONSE; ORGANIC DYE; PLESSET PERTURBATION THEORY; QUANTITATIVE DESCRIPTION; RED SHIFT; SECOND ORDERS; SOLAR-CELL APPLICATIONS; SPECTROSCOPIC RESPONSE; TIME-DEPENDENT DFT; TIO;

DENSITY FUNCTIONAL THEORY; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SOLAR CELLS;

AGGLOMERATION;

EID: 75749096018     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn901518s     Document Type: Article

References (40)

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. Conversion of Sunlight to Electric Power by Nanocrystalline Dye-Sensitized Solar Cells. J. Photochem. Photobiol., A 2004, 164, 3-14.
4. Hara, K.; Kurashige, M.; Ito, S.; Shinpo, A.; Suga, S.; Sayama, K.; Arakawa, H. Novel Polyene Dyes for Highly Efficient Dye-Sensitized Solar Cells. Chem. Commun. 2003, 252-253.
5. Horiuchi, T.; Miura, H.; Sumioka, K.; Uchida, S. High Efficiency of Dye-Sensitized Solar Cells Based on Metal-Free Indoline Dyes. J. Am. Chem. Soc. 2004, 126, 12218-12219.
6. Kim, S.; Lee, J. K.; Kang, S. O.; Ko, J.; Yum, J. H.; Fantacci, S.; De Angelis, F.; Di Censo, D.; Nazeeruddin, M. K.; Grätzel, M. Molecular Engineering of Organic Sensitizers for Solar Cell Applications. J. Am. Chem. Soc. 2006, 128, 16701-16707.
7. Hagberg, D. P.; Edvinsson, T.; Marinado, T.; Boschloo, G.; Hagfeldt, A.; Sun, L. C. A Novel Organic Chromophore for Dye-Sensitized Nanostructured Solar Cells. Chem. Commun. 2006, 2245-2247.
8. 2 Electrode Thickness. Adv. Mater. 2006, 18, 1202-1205.
9. Miyashita, M.; Sunahara, K.; Nishikawa, T.; Uemura, Y.; Koumura, N.; Hara, K.; Mori, A.; Abe, T.; Suzuki, E.; Mori, S. Interfacial Electron-Transfer Kinetics in Metal-Free Organic Dye-Sensitized Solar Cells: Combined Effects of Molecular Structure of Dyes and Electrolytes. J. Am. Chem. Soc. 2008, 130, 17874-17881.
10. Tatay, S.; Haque, S. A.; O'Regan, B.; Durrant, J. R.; Verhees, W. J. H.; Kroon, J. M.; Vidal-Ferran, A.; Gavina, P.; Palomares, E. Kinetic Competition in Liquid Electrolyte and Solid-State Cyanine Dye Sensitized Solar Sells. J. Mater. Chem. 2007, 17, 3037-3044.
11. 2 Film. J. Phys. Chem. B 2002, 106, 1363-1371.
12. Burfeindt, B.; Hannappel, T.; Storck, W.; Willig, F. Measurement of Temperature-Independent Femtosecond Interfacial Electron Transfer from an Anchored Molecular Electron Donor to a Semiconductor as Acceptor. J. Phys. Chem. 1996, 100, 16463-16465.
13. 2 Nanocrystallites with Cresyl Violet Aggregates. J. Phys. Chem. B 1997, 101, 2583-2590.
14. Tian, H.; Yang, X.; Chen, R.; Zhang, R.; Hagfeldt, A.; Sun, L. Effect of Different Dye Baths and Dye-Structures on the Performance of Dye-Sensitized Solar Cells Based on Triphenylamine Dyes. J. Phys. Chem. C 2008, 112, 11023-11033.
15. 2 Nanocrystalline Electrodes with Aggregated Cyanine Dyes. J. Phys. Chem. B 2001, 105, 9960-9965.
16. Wang, Z.-S.; Cui, Y.; Dan-oh, Y.; Kasada, C.; Shinpo, A.; Hara, K. Thiophene-Functionalized Coumarin Dye for Efficient Dye-Sensitized Solar Cells: Electron Lifetime Improved by Coadsorption of Deoxycholic Acid. J. Phys. Chem. C 2007, 111, 7224-7230.
17. Kawasaki, M.; Aoyama, S. High Efficiency Photocurrent Generation by Two-Dimensional Mixed J-Aggregates of Cyanine Dyes. Chem. Commun. 2004, 988-989.
18. 2 Films. An Organized Assembly Approach for Enhancing the Efficiency of Photosensitization. J. Phys. Chem. B 1999, 103, 4693-4700.
19. Kay, A.; Grätzel, M. Artificial Photosynthesis. 1. Photosensitization of Titania Solar Cells with Chlorophyll Derivatives and Related Natural Porphyrins. J. Phys. Chem. 2002, 97, 6272-6277.
20. Horiuchi, T.; Miura, H.; Uchida, S. Highly-Efficient Metal-Free Organic Dyes for Dye-Sensitized Solar Cells. Chem. Commun. 2003, 3036-3037.
21. Snaith, H. J.; Karthikeyan, C. S.; Petrozza, A.; Teuscher, J.; Moser, J. E.; Nazeeruddin, M. K.; Thelakkat, M.; Grätzel, M. High Extinction Coefficient "Antenna" Dye in Solid-State Dye-Sensitized Solar Cells: A Photophysical and Electronic Study. J. Phys. Chem. C 2008, 112, 7562-7566.
22. Chen, K. F.; Hsu, Y. C.; Wu, Q. Y.; Yeh, M. C. P.; Sun, S. S. Structurally Simple Dipolar Organic Dyes Featuring 1,3- Cyclohexadiene Conjugated Unit for Dye-Sensitized Solar Cells. Org. Lett. 2009, 11, 377-380.
23. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods Without Adjustable Parameters: The PBE0 Model. J. Chem. Phys. 1999, 110, 6158-6170.
24. Le Bahers, T.; Pauporté, T.; Scalmani, G.; Adamo, C.; Ciofini, I. A TD-DFT Investigation of Ground and Excited State Properties in Indoline Dyes Used for Dye-Sensitized Solar Cells. Phys. Chem. Chem. Phys. 2009, 11, 11276-11284.
25. Jose, R.; Kumar, A.; Thavasi, V.; Fujihara, K.; Uchida, S.; Ramakrishna, S. Relationship Between the Molecular Orbital Structure of the Dyes and Photocurrent Density in the Dye-Sensitized Solar Cells. Appl. Phys. Lett. 2008, 93, 023125.
26. 2 Anatase (101) Surfaces by DFT Calculations. J. Phys. Chem. B 2000, 104, 1300-1306.
27. Chen, P.; Yum, J. H.; Angelis, F. D.; Mosconi, E.; Fantacci, S.; Moon, S.-J.; Baker, R. H.; Ko, J.; Nazeeruddin, M. K.; Grätzel, M. High Open-Circuit Voltage Solid-State Dye-Sensitized Solar Cells with Organic Dye. Nano Lett. 2009, 9, 2487-2492.
28. Howie, W. H.; Claeyssens, F.; Miura, H.; Peter, L. M. Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes. J. Am. Chem. Soc. 2008, 130, 1367-1375.
29. Bredas, 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.
30. 2 Nanoparticles. J. Phys. Chem. B 2000, 104, 10348-10351.
31. 2 Nanoparticles. J. Am. Chem. Soc. 2004, 126, 15024-15025.
32. Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory. Phys. Rev. Lett. 1985, 55, 2471-2474.
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
34. Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Ab Initio Molecular Dynamics for D-Electron Systems: Liquid Copper at 1500 K. Phys. Rev. Lett. 1992, 69, 1982-1985.
35. Giannozzi, P.; Angelis, F. D.; Car, R. First-Principle Molecular Dynamics with Ultrasoft Pseudopotentials: Parallel Implementation and Application to Extended Bioinorganic Systems. J. Chem. Phys. 2004, 120, 5903-5915.
36. Zhao, Y.; Truhlar, D. G. Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. J. Chem. Theor. Comp. 2005, 1, 415-432.
37. Becke, A. D. A New Mixing of Hartree-Fock and Local Density-Functional Theories. J. Chem. Phys. 1993, 98, 1372-1377.
38. Cossi, M.; Barone, V. Time-Dependent Density Functional Theory for Molecules in Liquid Solutions. J. Chem. Phys. 2001, 115, 4708-4717.
39. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. Energies, Structures and Electronic Properties of Molecules in Solution with the C-PCM Solvation Model. J. Comput. Chem. 2003, 24, 669-681.
40. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr., T. V.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; et al. Gaussian 03, revision B05; Gaussian Inc.: Pittsburgh, PA, 2003.