Theoretical procedure for optimizing dye-sensitized solar cells: From electronic structure to photovoltaic efficiency

Journal of the American Chemical Society

Volumn 133, Issue 20, 2011, Pages 8005-8013

  Le Bahers, Tangui ^a   Labat, Fre ^a   Pauporté, Thierry ^a   Lainé, Philippe P ^b   Ciofini, Ilaria ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b UNIVERSITÉ PARIS DIDEROT   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL TOOLS; DYE-SENSITIZED SOLAR CELL; DYE-SENSITIZED SOLAR CELLS; ELECTROLYTE ADDITIVES; ELECTRONIC INJECTION; EXPERIMENTAL APPROACHES; EXPERIMENTAL MEASUREMENTS; LITHIUM IONS; MOLECULAR ENGINEERING; OXIDE SEMICONDUCTOR; PHOTO-VOLTAIC EFFICIENCY; PYRIDINIUM; RESOURCE CONSUMPTION; STEP-BY-STEP; TIME-DEPENDENT DFT; UV-VIS SPECTRUM;

DENSITY FUNCTIONAL THEORY; ELECTROLYTES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LITHIUM; PHOTOELECTROCHEMICAL CELLS; SOLAR POWER GENERATION;

SOLAR CELLS;

DYE; ELECTROLYTE; LITHIUM ION; NANOMATERIAL; PYRIDINIUM DERIVATIVE;

ADSORPTION; ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL THEORY; DYE SENSITIZED SOLAR CELL; ELECTRIC BATTERY; ELECTRIC POTENTIAL; ELECTRON; ELECTRONICS; EQUIPMENT DESIGN; MEASUREMENT; SEMICONDUCTOR; SENSITIZATION; SURFACE CHARGE; SURFACE PROPERTY;

EID: 79957778498     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja201944g     Document Type: Article

References (52)

1. O?Regan, B.; Grätzel, M. Nature 1991, 353, 737
2. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Petterson, H. Chem. Rev. 2010, 110, 6595-6663
3. Ito, S.; Murakami, T. N.; Comte, P.; Liska, P.; Grätzel, C.; Nazeeruddin, M. K.; Grätzel, M. Thin Solid Films 2008, 516, 4613-4619
4. Yu, Q.; Wang, Y.; Yi, Z.; Zu, N.; Zhang, J.; Zhang, M.; Wang, P. ACS Nano 2010, 4, 6032-6038
5. Zeng, W.; Caot, Y.; Bai, Y.; Wang, Y.; Shi, Y.; Zhang, M.; Wang, F.; Pan, C.; Wang, P. Chem. Mater. 2010, 22, 1915-1925
6. Ramasamy, E.; Lee, J. J. Phys. Chem. C. 2010, 114, 22032-22037
7. Yoshida, T.; Zhang, J.; Komatsu, D.; Sawatani, S.; Minoura, H.; Pauporté, T.; Lincot, D.; Oekermann, T.; Schlettwein, D.; Tada, H.; Wöhrle, D.; Funabiki, K.; Matsui, M.; Miura, H.; Yanagi, H. Adv. Funct. Mater. 2009, 19, 17-43
8. Odobel, F.; Le Pleux, L.; Pellegrin, Y.; Blart, E. Acc. Chem. Res. 2010, 43, 1063-1071
9. Wang, Y.; Liu, Y.; Yang, H.; Wang, H.; Shen, H.; Li, M.; Yan, J. Curr. Appl. Phys. 2010, 10, 119-123
10. Zhang, W.; Zhang, D.; Fan, T.; Gu, J.; Ding, J.; Wang, H.; Guo, Q.; Ogawa, H. Chem. Mater. 2009, 21, 33-40
11. Guérin, V. M.; Magne, C.; Pauporté, Th.; Le Bahers, T.; Rathousky, J. ACS Appl. Mater. Interfaces 2010, 2, 3677-3685
12. Lupan, O.; Guérin, V. M.; Tiginyanu, I. M.; Ursaki, V. V.; Chow, L.; Heinrich, H.; Pauporté, T. J. Photochem. Photobiol. A 2010, 211, 65-73
13. Mishra, A.; Fischer, M. K. R.; Bäuerle, P. Angew. Chem., Int. Ed. 2009, 48, 2474-2499
14. Fortage, J.; Tuyèras, F.; Ochsenbein, P.; Puntoriero, F.; Nastasi, F.; Campagna, S.; Griveau, S.; Bedioui, F.; Ciofini, I.; Lainé, P. P. Chem.-Eur. J. 2010, 16, 11047-11063
15. Peltier, C.; Adamo, C.; Lainé, P. P.; Campagna, S.; Puntoriero, F.; Ciofini, I. J. Phys. Chem. A 2010, 114, 8434-8443
16. Fortage, J.; Peltier, C.; Nastasi, F.; Puntoriero, F.; Tuyèras, F.; Griveau, S.; Bedioui, F.; Adamo, C.; Ciofini, I.; Campagna, S.; Lainé, P. P. J. Am. Chem. Soc. 2010, 132, 16700-16713
17. Labat, F.; Ciofini, I.; Adamo, C. J. Chem. Phys. 2009, 131, 044708
18. Le Bahers, T., Pauporté, Th., Labat, F., Lefèvre, G., and Ciofini, I. Langmuir 2011, 27, 3442-3450
19. Nilsing, M.; Persson, P.; Ojamäe, L. Chem. Phys. Lett. 2005, 415, 375-380
20. Zhang, Q.; Dandeneau, C. S.; Zhou, X.; Cao, G. Adv. Mater. 2009, 21, 4087-4108
21. Le Bahers, T.; Pauporté, T.; Scalmani, G.; Adamo, C.; Ciofini, I. Phys. Chem. Chem. Phys. 2009, 11, 11276-11284
22. Pastore, M.; De Angelis, P. ACS Nano 2010, 4, 556-562
23. Le Bahers, T.; Labat, F.; Pauporté, Th.; Ciofini, I. Phys. Chem. Chem. Phys. 2010, 12, 14710-14719
24. Jacquemin, D.; Perpete, E. A.; Ciofini, I.; Adamo, C. Acc. Chem. Res. 2009, 42, 326-334
25. Frisch, M. J.; Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2010.
26. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158
27. Krishnan, R.; Binkley, J. S.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
28. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3094
29. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001
30. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Harrison, N. M.; Doll, K.; Civalleri, B.; Bush, I.; D?Arco, Ph.; Llunell, M. Crystal 09 User?s Manual; Universita di Torino: Torino, Italy, 2009.
31. Wöll, C. Prog. Surf. Sci. 2007, 82, 55-120
32. The basis set can be dowloaded at http://www.crystal.unito.it/Basis-Sets/ Ptable.html.
33. Barthelat, J.-C.; Durand, P. Gazz. Chim. Ital. 1978, 108, 225
34. Barthelat, J.-C.; Durand, P.; Serafini, A. Mol. Phys. 1977, 33, 159
35. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 284
36. Labat, F.; Ciofini, I; Hratchian, H.; Frisch, M.; Raghavachari, K.; Adamo, C. J. Am. Chem. Soc. 2009, 131, 14290-14298
37. Katritzky, A. R.; Zakaria, Z.; Lunt, E. J. Chem. Soc., Perkin Trans. 1 1980, 1879-1887
38. Pauporté, T.; Rathousky, J. J. Phys. Chem. C 2007, 111, 7639-7644
39. Pauporté, T.; Yoshida, T.; Cortès, R.; Froment, M.; Lincot, D. J. Phys. Chem. B 2003, 107, 10077-10082
40. Peltier, C.; Lainé, P. P.; Scalmani, G.; Frisch, M. J.; Adamo, C.; Ciofini, I. J. Mol. Struct. THEOCHEM 2009, 914, 94-99
41. Goux, A.; Pauporté, Th.; Chivot, J.; Lincot, D. Electrochim. Acta 2005, 50, 2239-2248
42. De Angelis, F.; Armelao, L. Phys. Chem. Chem. Phys. 2010, 13, 467-475
43. Kopidakis, N.; Neale, N. R.; Frank, A. J. J. Phys. Chem. B 2006, 110, 12485-12489
44. Jennings, J. R.; Wang, Q. J. Phys. Chem. C 2010, 114, 1715-1724
45. Onicha, A. C.; Castellano, F. N. J. Phys. Chem. C 2010, 114, 6831-6840
46. Ciofini, I.; Lainé, P. P.; Bedioui, F.; Adamo, C. J. Am. Chem. Soc. 2004, 126, 10763-10777
47. Lainé, P. P.; Ciofini, I.; Ochsenbein, P.; Amouyal, E.; Adamo, C.; Bedioui, F. Chem.-Eur. J. 2005, 11, 3711-3727
48. Lainé, P. P.; Loiseau, F.; Campagna, S.; Ciofini, I.; Adamo, C. Inorg. Chem. 2006, 45, 5538-5551
49. Sakuragi, Y.; Wang, X.-F.; Miura, H.; Matsui, M.; Yoshida, T. J. Photochem. Photobiol. A 2010, 216, 1-7
50. Peyratout, C.; Donath, E.; Daehne, L. J. Photochem. Photobiol. A 2001, 142, 51-57
51. Liang, Y.; Cheng, F.; Liang, J.; Chen, J. J. Phys. Chem. C 2010, 114, 15842-15848
52. Boschloo, G.; Häggman, L.; Hagfeldt, A. J. Phys. Chem. B 2006, 110, 13144-13150