First-principles modeling of the adsorption geometry and electronic structure of Ru(II) dyes on extended TiO2 substrates for dye-sensitized solar cell applications

Journal of Physical Chemistry C

Volumn 114, Issue 13, 2010, Pages 6054-6061

  De Angelis, Filippo ^a   Fantacci, Simona ^a,d   Selloni, Annabella ^b   Nazeeruddin, Mohammad K ^c   Grätzel, Michael ^c  

^a UNIVERSITY OF PERUGIA   (Italy)

^b PRINCETON UNIVERSITY   (United States)

^c Chemistry Section   (Switzerland)

^d ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION GEOMETRIES; BIPYRIDINE LIGANDS; CARBOXYLIC GROUP; CLUSTER MODELS; COMPUTATIONAL INVESTIGATION; CONDUCTION BAND ENERGY; COUNTERIONS; DYE-SENSITIZED SOLAR CELL; DYE-SENSITIZED SOLAR CELLS; FIRST-PRINCIPLES MODELING; FUNCTIONAL CALCULATIONS; FUNCTIONALIZED; HOMOLEPTIC; MOLECULAR ADSORPTION; OPEN-CIRCUIT POTENTIAL; SHORT-CIRCUIT PHOTOCURRENT; TIO;

ADSORPTION; CONDUCTION BANDS; DENSITY FUNCTIONAL THEORY; ELECTRIC NETWORK ANALYSIS; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; PHOTOELECTROCHEMICAL CELLS; PROTONATION; RUTHENIUM ALLOYS; SODIUM; THORIUM COMPOUNDS;

SOLAR CELLS;

EID: 77950567089     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp911663k     Document Type: Article

References (52)

1. ORegan, B.; Grätzel, M. Nature 1991, 353, 737
2. Rehm, J. M.; McLendon, G. L.; Nagasawa, Y.; Yoshihara, K.; Moser, J.; Grätzel, M. J. Phys. Chem. B 1996, 100, 9577
3. Hagfeldt, A.; Grätzel, M. Chem. Rev. 1995, 95, 49
4. Grätzel, M. Nature 2001, 414, 338 - 344
5. Nazeeruddin, M. K.; Wang, Q.; Cevey, L.; Aranyos, V.; Liska, P.; Figgemeier, E.; Klein, C.; Hirata, N.; Koops, S.; Haque, S. A.; Durrant, J. R.; Hagfeldt, A.; Lever, A. B. P.; Grätzel, M. Inorg. Chem. 2006, 45, 787
6. Kamat, P. V. J. Phys. Chem. C 2007, 111, 2834
7. Nazeeruddin, M. K.; Grätzel, M. In Molecular and Supramolecular Photochemistry; Ramamurthy, V.; Schanze, K. S., Eds.; Marcel Dekker: New York, 2003; Vol. 10, p 301.
8. Grätzel, M. C. R. Chim. 2006, 9, 578
9. Nazeeruddin, M. K.; Kay, A.; Rodicio, I.; Humphry-Baker, R.; Muller, E.; Liska, P.; Vlachopoulos, N.; Grätzel, M. J. Am. Chem. Soc. 1993, 115, 6382
10. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Grätzel, M. J. Am. Chem. Soc. 2005, 127, 16835
11. Fantacci, S.; De Angelis, F.; Selloni, A. J. Am. Chem. Soc. 2003, 125, 4381
12. Nazeeruddin, M. K.; Humphry-Baker, R.; Liska, P.; Grätzel, M. J. Phys. Chem. B 2003, 107, 8981
13. Abbotto, A.; Barolo, C.; Bellotto, L.; Angelis, F. D.; Gratzel, M.; Manfredi, N.; Marinzi, C.; Fantacci, S.; Yum, J.-H.; Nazeeruddin, M. K. Chem. Commun. 2008, 42, 5318
14. Chen, C.-Y.; Wu, S.-J.; Li, J.-Y.; Wu, C.-G.; Chen, J.-G.; Ho, K.-C. Adv. Mater. 2007, 19, 3888
15. Nazeeruddin, M. K.; Bessho, T.; Cevey, L.; Ito, S.; Klein, C.; De Angelis, F.; Fantacci, S.; Comte, P.; Liska, P.; Imai, H.; Grätzel, M. J. Photochem. Photobiol., A 2007, 185, 331
16. Nazeeruddin, M. K.; Zakeeruddin, S. K.; Lagref, J-.J.; Barolo, C.; Viscardi, G.; Liska, P.; Comte, P.; Schenk, K.; Grätzel, M. Coord. Chem. Rev. 2004, 248, 1317
17. Wang, P.; Klein, C.; Humphry-Baker, R.; Zakeeruddin, S. M.; Grätzel, M. J. Am. Chem. Soc. 2004, 126, 808
18. De Angelis, F.; Fantacci, S.; Selloni, A.; Grätzel, M.; Nazeeruddin, M. K. Nano Lett. 2007, 7, 3189
19. Chen, P.; Yum, J.-H.; De Angelis, F.; Mosconi, E.; Fantacci, S.; Moon, J.-J.; Humphry Baker, R.; Ko, J.; Nazeeruddin, M. K.; Grätzel, M. Nano Lett. 2009, 9, 2487
20. Rühle, S.; Greenshtein, M.; Chen, S.-G.; Merson, A.; Pizem, H.; Sukenik, C. S.; Cahen, D.; Zaban, A. J. Phys. Chem. B 2005, 109, 18907
21. Bessho, T.; Yoneda, E.; Yum, J.-H.; Guglielmi, M.; Tavernelli, I.; Imai, H.; Rothlisberger, U.; Nazeeruddin, M. K.; Grätzel, M. J. Am. Chem. Soc. 2009, 131, 5930
22. Shklover, V.; Ovchinnikov, Y.-E.; Braginsky, L. S.; Zakeruddin, S. M.; Grätzel, M. Chem. Mater. 1998, 10, 2533
23. Finnie, K. S.; Bartlett, J. R.; Woolfrey, J. L. Langmuir 1998, 14, 2744
24. Pèrez-Len, C.; Kador, L.; Peng, B.; Thelakkat, K. J. Phys. Chem. B 2006, 110, 8723
25. Umapathy, S.; Cartner, A. M.; Parker, A. W.; Hester, R. E. J. Phys. Chem. 1990, 94, 8880
26. Meyer, T. J.; Meyer, G. G.; Pfenning, B. W.; Schoonover, J. R.; Timpson, C. J.; Wall, J. F.; Kobush, C.; Chen, X.; Peek, B. M.; Wall, C. G.; Ou, W.; Erickson, B. W.; Bignozzi, C. A. Inorg. Chem. 1994, 33, 3952
27. Shoute, L. C. T.; Loppnow, G. R. J. Am. Chem. Soc. 2003, 125, 15636
28. Stergiopoulos, T.; Ghicov, A.; Likodimos, V.; Tsoukleris, D. S.; Kunze, J.; Schmuki, P.; Falaras, P. Nanotechnology 2008, 19, 235602
29. Greijer, H.; Lidgren, J.; Hagfeldt, A. J. Phys. Chem. B 2001, 105, 6314
30. Greijer, H.; Lidgren, J.; Hagfeldt, A. J. Photophys. Photobiol., A 2004, 164, 23
31. Persson, P.; Bergstrom, R.; Lunell, S. J. Phys. Chem. B 2000, 104, 10348
32. De Angelis, F.; Tilocca, A.; Selloni, A. J. Am. Chem. Soc. 2004, 126, 15024
33. Lundqvist, M. J.; Nilsing, M.; Lunell, S.; Akemark, B.; Persson, P. J. Phys. Chem. B 2006, 110, 20513
34. Vittadini, A.; Selloni, A.; Rotzinger, F. P.; Gräztel, M. Phys. Rev. Lett. 1998, 81, 2954
35. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
37. Pasquarello, A.; Laasonen, K.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. Lett. 1992, 69, 1982 1985
38. Giannozzi, P.; De Angelis, F.; Car, R. J. Chem. Phys. 2004, 120, 5903
39. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
40. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1980, 102, 939
41. Cossi, M.; Barone, V. J. Chem. Phys. 2001, 115, 4708
42. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669
43. Frisch, M. J.; et al. Gaussian 03, revision B.05; Gaussian, Inc.: Pittsburgh, PA, 2003.
44. Weng, Y. X.; Wang, Y. Q.; Asbury, J. B.; Ghosh, H. N.; Lian, T. J. Phys. Chem. B 2000, 104, 93
45. Khoudiakov, M.; Parise, A. R.; Brunschwig, B. S. J. Am. Chem. Soc. 2003, 125, 4637
46. De Angelis, F.; Fantacci, S.; Selloni, A. Nanotechnology 2008, 19, 424002
47. De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K.; Grätzel, M. J. Am. Chem. Soc. 2007, 129, 14156
48. Persson, P.; Lundqvist, M. J. J. Phys. Chem. B 2005, 109, 1191
49. Rensmo, H.; Södergren, S.; Patthey, L.; Westmark, K.; Vayssieres, L.; Khole, O.; Brühwiler, P. A.; Hagfeldt, A.; Siegbhan, H. Chem. Phys. Lett. 1997, 274, 51
50. Buscaino, R.; Baiocchi, C.; Barolo, C.; Medana, C.; Grätzel, M.; Nazeeruddin, M. K.; Viscardi, G. Inorg. Chim. Acta 2008, 361, 798
51. Nazeeruddin, M. K.; Amirnasr, M.; Comte, P.; Mackay, J. R.; McQuillan, A. J.; Houriet, R.; Grätzel, M. Langmuir 2000, 16, 8525
52. Kalyanasundaram, K.; Grätzel, M. Coord. Chem. Rev. 1998, 77, 347