Evaluating charge recombination rate in dye-sensitized solar cells from electronic structure calculations

Journal of Physical Chemistry C

Volumn 116, Issue 14, 2012, Pages 7638-7649

  Maggio, E ^a   Martsinovich, N ^a   Troisi, A ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); ANCHORING GROUPS; CHARGE RECOMBINATIONS; COMPLEX ADSORPTIONS; CONDUCTION BAND EDGE; CONDUCTION BAND ENERGY; COUPLING TERMS; DRIVING FORCES; DYE-SENSITIZED SOLAR CELL; ELECTRON RECOMBINATIONS; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL DATA; FERMI-DIRAC DISTRIBUTION; FRANCK-CONDON; IMPLICIT SOLVENT MODEL; NON-ADIABATIC ELECTRON TRANSFER THEORY; ORGANIC DYE; QUANTITATIVE PREDICTION; RECOMBINATION LIFETIME; RECOMBINATION RATE; REORGANIZATION ENERGIES; SYSTEMATIC VARIATION; TIO;

ADSORPTION; CONDUCTION BANDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; PHOTOELECTROCHEMICAL CELLS; RATING; SOLAR CELLS; TITANIUM DIOXIDE;

CALCULATIONS;

EID: 84859783966     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp210558x     Document Type: Article

References (72)

1. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Chem. Rev. 2010, 110, 6595-6663
2. O'Regan, B.; Grätzel, M. Nature 1991, 353, 737-740
3. Nazeeruddin, M. K.; Kay, A.; Rodicio, I.; Humphry-Baker, R.; Mueller, E.; Liska, P.; Vlachopoulos, N.; Grätzel, M. J. Am. Chem. Soc. 1993, 115, 6382-6390
4. Snaith, H. J. Adv. Funct. Mater. 2010, 20, 13-19
5. Clifford, J. N.; Martinez-Ferrero, E.; Viterisi, A.; Palomares, E. Chem. Soc. Rev. 2011, 40, 1635-1646
6. Law, M.; Greene, L. E.; Johnson, J. C.; Saykally, R.; Yang, P. Nat. Mater. 2005, 4, 455-459
7. Enache-Pommer, E.; Liu, B.; Aydil, E. S. Phys. Chem. Chem. Phys. 2009, 11, 9648-9652
8. Feldt, S. M.; Cappel, U. B.; Johansson, E. M.; J. Boschloo, G.; Hagfeldt, A. J. Phys. Chem. C 2010, 114, 10551-10558
9. Cappel, U. B.; Smeigh, A. L.; Plogmaker, S.; Johansson, E. M. J.; Rensmo, H.; Hammarström, L.; Hagfeldt, A.; Boschloo, G. J. Phys. Chem. C 2011, 115, 4345-4358
10. Martsinovich, N.; Troisi, A. Energy Environ. Sci. 2011, 4, 4473-4495
11. Nelson, J. Phys. Rev. B 1999, 59, 15374
12. Nelson, J. Phys. Rev. B 2003, 67, 155209
13. Peter, L. M. J. Phys. Chem. C 2007, 111, 6601-6612
14. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Bessho, T.; Grätzel, M. J. Am. Chem. Soc. 2005, 127, 16835-16847
15. Persson, P.; Lundqvist, M. J. J. Phys. Chem. B 2005, 109, 11918-11924
16. Jacquemin, D.; Perpete, E. A.; Scalmani, G.; Frisch, M. J.; Assfeld, X.; Ciofini, I.; Adamo, C. J. Chem. Phys. 2006, 125, 164324-164335
17. Labat, F.; Ciofini, I.; Hratchian, H. P.; Frisch, M.; Raghavachari, K.; Adamo, C. J. Am. Chem. Soc. 2009, 131, 14290-14298
18. De Angelis, F.; Fantacci, S.; Selloni, A.; Nazeeruddin, M. K.; Grätzel, M. J. Chem. Phys. C 2010, 114, 6054-6061
19. Nilsing, M.; Persson, P.; Lunell, S.; Ojamäe, L. J. Phys. Chem. C 2007, 111, 12116-12123
20. Schiffmann, F.; VandeVondele, J.; Hutter, J.; Wirz, R.; Urakawa, A.; Baiker, A. J. Chem. Phys. C 2010, 114, 8398-8404
21. Pastore, M.; De Angelis, F. ACS Nano 2010, 4, 556-562
22. Le Bahers, T.; Labat, F.; Pauporte, T.; Ciofini, I. Phys. Chem. Chem. Phys. 2010, 12, 14710-14719
23. De Angelis, F.; Fantacci, S.; Gebauer, R. J. Chem. Phys. Lett. 2011, 2, 813-817
24. Prezhdo, O. V.; Duncan, W. R.; Prezhdo, V. V. Acc. Chem. Res. 2008, 41, 339-348
25. Stier, W.; Prezhdo, O. V. J. Phys. Chem. B 2002, 106, 8047-8054
26. Li, J.; Nilsing, M.; Kondov, I.; Wang, H.; Persson, P.; Lunell, S.; Thoss, M. J. Phys. Chem. C 2008, 112, 12326-12333
27. Rego, L. G. C.; Batista, V. S. J. Am. Chem. Soc. 2003, 125, 7989-7997
28. Persson, P.; Lundqvist, M. J.; Ernstorfer, R.; Goddard, W. A.; Willig, F. J. Chem. Theory Comput. 2006, 2, 441-451
29. Jones, D. R.; Troisi, A. Phys. Chem. Chem. Phys. 2010, 12, 4625-4634
30. Martsinovich, N.; Troisi, A. J. Phys. Chem. C 2011, 115, 11781-11792
31. Zaban, A.; Greenshtein, M.; Bisquert, J. ChemPhysChem 2003, 4, 859-864
32. O'Regan, B. C.; Bakker, K.; Kroeze, J.; Smit, H.; Sommeling, P.; Durrant, J. R. J. Phys. Chem. B 2006, 110, 17155-17160
33. Clifford, J. N.; Palomares, E.; Nazeeruddin, M. K.; Grätzel, M.; Durrant, J. R. J. Phys. Chem. C 2007, 111, 6561-6567
34. Katoh, R.; Furube, A.; Mori, S.; Miyashita, M.; Sunahara, K.; Koumura, N.; Hara, K. Energy Environ. Sci. 2009, 2, 542-546
35. Koops, S. E.; Barnes, P. R. F.; O'Regan, B. C.; Durrant, J. R. J. Phys. Chem. C 2010, 114, 8054-8061
36. Ooyama, Y.; Shimada, Y.; Inoue, S.; Nagano, T.; Fujikawa, Y.; Komaguchi, K.; Imae, I.; Harima, Y. New J. Chem. 2011, 35, 111-118
37. Tachibana, Y.; Haque, S. A.; Mercer, I. P.; Durrant, J. R.; Klug, D. R. J. Phys. Chem. B 2000, 104, 1198-1205
38. Sanchez-Diaz, A.; Martinez-Ferrero, E.; Palomares, E. J. Mater. Chem. 2009, 19, 5381-5387
39. Barnes, P. R. F.; Anderson, A. Y.; Juozapavicius, M.; Liu, L.; Li, X.; Palomares, E.; Forneli, A.; O'Regan, B. C. Phys. Chem. Chem. Phys. 2011, 13, 3547-3558
40. Nitzan, A. Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems; Oxford University Press: Oxford, U.K., 2006; p 719.
41. Gruhn, N. E.; da Silva Filho, D. A.; Bill, T. G.; Malagoli, M.; Coropceanu, V.; Kahn, A.; Brédas, J.-L. J. Am. Chem. Soc. 2002, 124, 7918-7919
42. Liu, T.; Troisi, A. J. Phys. Chem. C 2011, 115, 2406-2415
43. Wang, Q.; Ito, S.; Grätzel, M.; Fabregat-Santiago, F.; Mora-Seró, I.; Bisquert, J.; Bessho, T.; Imai, H. J. Phys. Chem. B 2006, 110, 25210-25221
44. Bisquert, J. Phys. Chem. Chem. Phys. 2008, 10, 3175-3194
45. Bisquert, J.; Zaban, A.; Salvador, P. J. Phys. Chem. B 2002, 106, 8774-8782
46. Li, Z.; Zhang, X.; Lu, G. J. Phys. Chem. B 2010, 114, 17077-17083
47. Nelson, J.; Haque, S. A.; Klug, D. R.; Durrant, J. R. Phys. Rev. B 2001, 63, 205321
48. Gregg, B. A. J. Phys. Chem. B 2003, 107, 4688-4698
49. McMahon, D. P.; Troisi, A. Phys. Chem. Chem. Phys. 2011, 13, 10241-10248
50. Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys: Condens. Matter 2002, 14, 2745
51. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
52. Martsinovich, N.; Jones, D. R.; Troisi, A. J. Phys. Chem. C 2010, 114, 22659-22670
53. Moreno, J.; Soler, J. M. Phys. Rev. B 1992, 45, 13891
54. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3094
55. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
56. Takano, Y.; Houk, K. N. J. Chem. Theory Comput. 2004, 1, 70-77
57. Marcus, R. A. J. Chem. Phys. 1965, 43, 679-701
58. Scholes, G. D.; Ghiggino, K. P. J. Chem. Phys. 1994, 101, 1251-1261
59. Li, X.-Y.; Tong, J.; He, F.-C. Chem. Phys. 2000, 260, 283-294
60. Jagoda-Cwiklik, B.; Slavçek, P.; Cwiklik, L.; Nolting, D.; Winter, B.; Jungwirth, P. J. Phys. Chem. A 2008, 112, 3499-3505
61. Venkataraman, C.; Soudackov, A. V.; Hammes-Schiffer, S. J. Phys. Chem. C 2008, 112, 12386-12397
62. Bai, Y.; Zhang, J.; Wang, Y.; Zhang, M.; Wang, P. Langmuir 2011, 27, 4749-4755
63. Grätzel, M. Nature 2001, 414, 338-344
64. Torsi, L.; Sabbatini, L.; Zambonin, P. G. Adv. Mater. 1995, 7, 417-420
65. Boschloo, G.; Hagfeldt, A. J. Phys. Chem. B 2005, 109, 12093-12098
66. Lobato, K.; Peter, L. M.; Würfel, U. J. Phys. Chem. B 2006, 110, 16201-16204
67. Fabregat-Santiago, F.; Garcia-Belmonte, G.; Mora-Sero, I.; Bisquert, J. Phys. Chem. Chem. Phys. 2011, 13, 9083-9118
68. Halme, J.; Vahermaa, P.; Miettunen, K.; Lund, P. Adv. Mater. 2010, 22, E210-E234
69. Hara, K.; Kurashige, M.; Dan-oh, Y.; Kasada, C.; Shinpo, A.; Suga, S.; Sayama, K.; Arakawa, H. New J. Chem. 2003, 27, 783-785
70. Rühle, S.; Greenshtein, M.; Chen, S.-G.; Merson, A.; Pizem, H.; Sukenik, C. S.; Cahen, D.; Zaban, A. J. Phys. Chem. B 2005, 109, 18907-18913
71. Kuciauskas, D.; Freund, M. S.; Gray, H. B.; Winkler, J. R.; Lewis, N. S. J. Phys. Chem. B 2000, 105, 392-403
72. Ondersma, J. W.; Hamann, T. W. J. Am. Chem. Soc. 2011, 133, 8264-8271