Probing the electronic structure of a photoexcited solar cell dye with transient X-ray absorption spectroscopy

Journal of Physical Chemistry Letters

Volumn 3, Issue 12, 2012, Pages 1695-1700

  Van Kuiken, Benjamin E ^a   Huse, Nils ^b,c   Cho, Hana ^b   Strader, Matthew L ^b   Lynch, Michael S ^a   Schoenlein, Robert W ^b   Khalil, Munira ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORE LEVEL EXCITATION; METAL ATOMS; METAL TO LIGAND CHARGE TRANSFERS; ORBITALS; OXIDATION STATE; SPECTRAL SIGNATURE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; ULTRA-FAST;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; SOLAR CELLS; X RAY ABSORPTION SPECTROSCOPY;

LIGANDS;

EID: 84863648406     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz300671e     Document Type: Article

References (42)

1. Grätzel, M. Solar Energy Conversion by Dye-Sensitized Photovoltaic Cells. Inorg. Chem. 2005, 44, 6841-6851.
2. Grätzel, M. Recent Advances in Sensitized Mesoscopic Solar Cells. Acc. Chem. Res. 2009, 42, 1788-1798.
3. Anderson, N. A.; Lian, T. Ultrafast Electron Transfer at the Molecule-Semiconductor Nanoparticle Interface. Annu. Rev. Phys. Chem. 2005, 56, 491-519.
4. 2 Semiconductor Surfaces. Chem. Soc. Rev. 2009, 38, 115-164.
5. Hagfeldt, A.; Boschloo, G.; Sun, L.; Kloo, L.; Pettersson, H. Dye-Sensitized Solar Cells. Chem. Rev. 2010, 110, 6595-6663.
6. Chen, L. X. Probing Transient Molecular Structures in Photochemical Processes Using Laser-Initiated Time-Resolved X-ray Absorption Spectroscopy. Annu. Rev. Phys. Chem. 2005, 56, 221-254.
7. Chen, L. X.; Zhang, X.; Wasinger, E. C.; Lockard, J. V.; Stickrath, A. B.; Mara, M. W.; Attenkofer, K.; Jennings, G.; Smolentsev, G.; Soldatov, A. X-ray Snapshots for Metalloporphyrin Axial Ligation. Chem. Sci. 2010, 1, 642-650.
8. 2 Nanoparticles Using X-ray Transient Absorption Spectroscopy. J. Phys. Chem. Lett. 2011, 2, 628-632.
9. Chergui, M. Picosecond and Femtosecond X-ray Absorption Spectroscopy of Molecular Systems. Acta Crystallogr., Sect. A 2010, A66, 229-239.
10. Bressler, C.; Chergui, M. Molecular Structural Dynamics Probed by Ultrafast X-ray Absorption Spectroscopy. Annu. Rev. Phys. Chem. 2010, 61, 263-282.
11. Khalil, M.; Marcus, M. A.; Smeigh, A. L.; McCusker, J. K.; Chong, H. H. W.; Schoenlein, R. W. Picosecond X-ray Absorption Spectroscopy of a Photoinduced Iron(II) Spin Crossover Reaction in Solution. J. Phys. Chem. A 2006, 110, 38-44.
12. Huse, N.; Cho, H.; Hong, K.; Jamula, L.; de Groot, F. M. F.; Kim, T. K.; McCusker, J. K.; Schoenlein, R. W. Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics. J. Phys. Chem. Lett. 2011, 2, 880-884.
13. Huse, N.; Kim, T. K.; Jamula, L.; McCusker, J. K.; de Groot, F. M. F.; Schoenlein, R. W. Photoinduced Spin-State Conversion in Solvated Transition Metal Complexes Probed via Time-Resolved Soft X-ray Spectroscopy. J. Am. Chem. Soc. 2010, 132, 6809-6816.
14. 4-. J. Chem. Phys. 2005, 122, 084501-084508.
15. Chen, J.; Rentzepis, P. M. Evolution of Transient Structures in Solids and Liquids by Means of Time Resolved X-ray Diffraction and X-ray Absorption Fine Structure. Adv. Multi-Photon Processes Spectrosc. 2010, 19, 117-183.
16. Benkö, G.; Kallioinen, J.; Korppi-Tommola, J. E. I.; Yartsev, A. P.; Sundström, V. Photoinduced Ultrafast Dye-to-Semiconductor Electron Injection from Nonthermalized and Thermalized Donor States. J. Am. Chem. Soc. 2001, 124, 489-493.
17. 3 Thin Films. J. Phys. Chem. B 1999, 103, 3110-3119.
18. Tachibana, Y.; Moser, J. E.; Grätzel, M.; Klug, D. R.; Durrant, J. R. Subpicosecond Interfacial Charge Separation in Dye-Sensitized Nanocrystalline Titanium Dioxide Films. J. Phys. Chem. 1996, 100, 20056-20062.
19. Bräm, O.; Messina, F.; El-Zohry, A. M.; Cannizzo, A.; Chergui, M. Polychromatic Femtosecond Fluorescence Studies of Metal-Polypyridine Complexes in Solution. Chem. Phys. 2012, 393, 51-57.
20. 2, Studied by Fluorescence Upconversion Spectroscopy. J. Phys. Chem. B 2004, 108, 12629-12632.
21. -) on Nanocrystalline Titanium Dioxide Electrodes. J. Am. Chem. Soc. 1993, 115, 6382-6390.
22. Fantacci, S.; De, A. F. A Computational Approach to the Electronic and Optical Properties of Ru(II) and Ir(III) Polypyridyl Complexes: Applications to DSC, OLED and NLO. Coord. Chem. Rev. 2011, 255, 2704-2726.
23. Barolo, C.; Nazeeruddin, M. K.; Fantacci, S.; Di, C. D.; Comte, P.; Liska, P.; Viscardi, G.; Quagliotto, P.; De, A. F.; Ito, S.; et al. Synthesis, Characterization, and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand. Inorg. Chem. 2006, 45, 4642-4653.
24. Nazeeruddin, M. K.; De Angelis, F.; Fantacci, S.; Selloni, A.; Viscardi, G.; Liska, P.; Ito, S.; Takeru, B.; Graetzel, M. Combined Experimental and DFT-TDDFT Computational Study of Photoelectrochemical Cell Ruthenium Sensitizers. J. Am. Chem. Soc. 2005, 127, 16835-16847.
25. Sham, T. K. X-ray Absorption Spectra of Ruthenium L Edges in Hexaammineruthenium Trichloride. J. Am. Chem. Soc. 1983, 105, 2269-2273.
26. de Groot, F.; Kotani, A. Core Level Spectroscopy of Solids; CRC Press: Boca Raton, FL, 2008.
27. Neese, F. The Orca Program System. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 73-78.
28. Becke, A. A New Mixing of Hartree-Fock and Local Density Functional Theories. J. Chem. Phys. 1993, 98, 1372-1377.
29. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
30. Klamt, A.; Schueuermann, G. Cosmo: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient. J. Chem. Soc., Perkin Trans. 2 1993, 799-805.
31. Noro, T.; Sekiya, M.; Koga, T.; Saito, S. L. Relativistic Contracted Gaussian-Type Basis Functions for Atoms K through Xe. Chem. Phys. Lett. 2009, 481, 229-233.
32. Neese, F. Calculation of Electric-Field Gradients Based on Higher-Order Generalized Douglas-Kroll Transformations. J. Chem. Phys. 2005, 122, 204107-204116.
33. Rensmo, H.; Södergren, S.; Patthey, L.; Westermark, K.; Vayssieres, L.; Kohle, O.; Brühwiler, P. A.; Hagfeldt, A.; Siegbahn, H. The Electronic Structure of the cis-Bis(4,4′-dicarboxy-2,2′-bipyridine)- bis(isothiocyanato)ruthenium(II) Complex and Its Ligand 2,2′- Bipyridyl-4,4′-dicarboxylic Acid Studied with Electron Spectroscopy. Chem. Phys. Lett. 1997, 274, 51-57.
34. 2] in Water Solution: Influence of the pH. Chem. Phys. Lett. 2004, 389, 204-208.
35. 2+ Probed by Picosecond X-ray Absorption Spectroscopy. J. Am. Chem. Soc. 2006, 128, 5001-5009.
36. Campbell, L.; Mukamel, S. Simulation of X-ray Absorption near Edge Spectra of Electronically Excited Ruthenium Tris-2,2′-bipyridine. J. Chem. Phys. 2004, 121, 12323-12333.
37. Alperovich, I.; Smolentsev, G.; Moonshiram, D.; Jurss, J. W.; Concepcion, J. J.; Meyer, T. J.; Soldatov, A.; Pushkar, Y. Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a Di-Ru Catalyst. J. Am. Chem. Soc. 2011, 133, 15786-15794.
38. de Groot, F. High-Resolution X-ray Emission and X-ray Absorption Spectroscopy. Chem. Rev. 2001, 101, 1779-1808.
39. 2 X-ray Absorption Spectra of Transition Metal Compounds. J. Chem. Phys. 1994, 101, 6570-6576.
40. Nyhlen, J.; Boschloo, G.; Hagfeldt, A.; Kloo, L.; Privalov, T. Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism. ChemPhysChem 2010, 11, 1858-1862.
41. - Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells. J. Phys. Chem. C 2008, 113, 783-790.
42. Schiffmann, F.; VandeVondele, J.; Hutter, J.; Urakawa, A.; Wirz, R.; Baiker, A. An Atomistic Picture of the Regeneration Process in Dye Sensitized Solar Cells. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 4830-4833.